[Debichem-devel] Bug#1013537: python-ase: FTBFS: dh_auto_test: error: pybuild --test --test-pytest -i python{version} -p "3.9 3.10" returned exit code 13
Lucas Nussbaum
lucas at debian.org
Fri Jun 24 11:07:48 BST 2022
Source: python-ase
Version: 3.22.1-1
Severity: serious
Justification: FTBFS
Tags: bookworm sid ftbfs
User: lucas at debian.org
Usertags: ftbfs-20220624 ftbfs-bookworm
Hi,
During a rebuild of all packages in sid, your package failed to build
on amd64.
Relevant part (hopefully):
> make[1]: Entering directory '/<<PKGBUILDDIR>>'
> PYBUILD_SYSTEM=custom \
> PYBUILD_TEST_ARGS="cd ase/test; {interpreter} -m ase test" \
> PATH=/<<PKGBUILDDIR>>/bin:$PATH \
> LC_ALL=C.UTF-8 \
> TERM=linux \
> dh_auto_test
> I: pybuild base:239: cd ase/test; python3.9 -m ase test
> About to run pytest with these parameters:
> -v
> ============================= test session starts ==============================
> platform linux -- Python 3.9.13, pytest-6.2.5, py-1.10.0, pluggy-1.0.0 -- /usr/bin/python3.9
>
> Libraries
> =========
>
> ase-3.22.1 /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_ase/build/ase
> numpy-1.21.5 /usr/lib/python3/dist-packages/numpy
> scipy-1.8.1 /usr/lib/python3/dist-packages/scipy
> matplotlib-3.5.2 /usr/lib/python3/dist-packages/matplotlib
> spglib not installed
> ase_ext not installed
> flask not installed
> psycopg2 not installed
> pyamg not installed
>
>
> Calculators
> ===========
> Config: No configuration file specified
> Datafiles: ase-datafiles package not installed
>
> [ ] abinit not installed
> [ ] aims not installed
> [ ] asap not installed
> [ ] castep not installed
> [ ] cp2k not installed
> [ ] dftb not installed
> [ ] dftd3 not installed
> [ ] elk not installed
> [ ] espresso not installed
> [ ] exciting not installed
> [ ] gpaw not installed
> [ ] gromacs not installed
> [ ] lammpslib not installed
> [ ] lammpsrun not installed
> [ ] nwchem not installed
> [ ] octopus not installed
> [ ] openmx not installed
> [ ] siesta not installed
> [ ] vasp not installed
>
> * Use --calculators option to select calculators.
>
> * See "ase test --help-calculators" on how to configure calculators.
>
> * This listing only includes external calculators known by the test
> system. Others are "configured" by setting an environment variable
> like "ASE_xxx_COMMAND" in order to allow tests to run. Please see
> the documentation of that individual calculator.
>
>
> rootdir: /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_ase/build/ase/test, configfile: pytest.ini
> plugins: mock-3.7.0
> collecting ... collected 1958 items / 1 skipped / 1957 selected
>
> test_analysis.py::test_analysis PASSED [ 0%]
> test_bader.py::test_bader PASSED [ 0%]
> test_bandgap.py::test_bandgap PASSED [ 0%]
> test_bandpath_kpts_axis.py::test_bandpath_kpts_axis PASSED [ 0%]
> test_basin.py::test_basin PASSED [ 0%]
> test_calc_outputs_big.py::test_properties_big PASSED [ 0%]
> test_calc_properties.py::test_print_props[natoms] PASSED [ 0%]
> test_calc_properties.py::test_print_props[energy] PASSED [ 0%]
> test_calc_properties.py::test_print_props[energies] PASSED [ 0%]
> test_calc_properties.py::test_print_props[free_energy] PASSED [ 0%]
> test_calc_properties.py::test_print_props[forces] PASSED [ 0%]
> test_calc_properties.py::test_print_props[stress] PASSED [ 0%]
> test_calc_properties.py::test_print_props[stresses] PASSED [ 0%]
> test_calc_properties.py::test_print_props[nbands] PASSED [ 0%]
> test_calc_properties.py::test_print_props[nkpts] PASSED [ 0%]
> test_calc_properties.py::test_print_props[nspins] PASSED [ 0%]
> test_calc_properties.py::test_print_props[fermi_level] PASSED [ 0%]
> test_calc_properties.py::test_print_props[kpoint_weights] PASSED [ 0%]
> test_calc_properties.py::test_print_props[ibz_kpoints] PASSED [ 0%]
> test_calc_properties.py::test_print_props[eigenvalues] PASSED [ 1%]
> test_calc_properties.py::test_print_props[occupations] PASSED [ 1%]
> test_calc_properties.py::test_props PASSED [ 1%]
> test_calc_properties.py::test_props_set_twice PASSED [ 1%]
> test_calc_properties.py::test_props_set_consistent PASSED [ 1%]
> test_calc_properties.py::test_props_set_inconsistent PASSED [ 1%]
> test_calc_properties.py::test_array_badvalue[val0] PASSED [ 1%]
> test_calc_properties.py::test_array_badvalue[val1] PASSED [ 1%]
> test_calc_properties.py::test_array_badtype[5] PASSED [ 1%]
> test_calc_properties.py::test_array_good[val0] PASSED [ 1%]
> test_calc_properties.py::test_array_good[val1] PASSED [ 1%]
> test_calc_properties.py::test_array_good[val2] PASSED [ 1%]
> test_calc_properties.py::test_float_badtype[val0] PASSED [ 1%]
> test_calc_properties.py::test_float_badtype[val1] PASSED [ 1%]
> test_calc_properties.py::test_float_badtype[val2] PASSED [ 1%]
> test_calc_properties.py::test_float_badtype[val3] PASSED [ 1%]
> test_calc_properties.py::test_float_badtype[None] PASSED [ 1%]
> test_calc_properties.py::test_float_badvalue[hello] PASSED [ 1%]
> test_calc_properties.py::test_float_good[4.0] PASSED [ 1%]
> test_calc_properties.py::test_float_good[42] PASSED [ 1%]
> test_calc_properties.py::test_float_good[nan] PASSED [ 2%]
> test_calc_properties.py::test_float_good[42.0] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[None-None-1-1] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[None-None-1-1.0] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[None-None-1.0-1] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[None-None-1.0-1.0] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[None-0-1-1] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[None-0-1-1.0] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[None-0-1.0-1] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[None-0-1.0-1.0] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[None-1e-08-1-1] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[None-1e-08-1-1.0] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[None-1e-08-1.0-1] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[None-1e-08-1.0-1.0] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[0-None-1-1] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[0-None-1-1.0] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[0-None-1.0-1] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[0-None-1.0-1.0] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[0-0-1-1] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[0-0-1-1.0] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[0-0-1.0-1] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[0-0-1.0-1.0] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[0-1e-08-1-1] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[0-1e-08-1-1.0] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[0-1e-08-1.0-1] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[0-1e-08-1.0-1.0] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[1e-08-None-1-1] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[1e-08-None-1-1.0] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[1e-08-None-1.0-1] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[1e-08-None-1.0-1.0] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[1e-08-0-1-1] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[1e-08-0-1-1.0] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[1e-08-0-1.0-1] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[1e-08-0-1.0-1.0] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[1e-08-1e-08-1-1] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[1e-08-1e-08-1-1.0] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[1e-08-1e-08-1.0-1] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[1e-08-1e-08-1.0-1.0] PASSED [ 3%]
> test_calculator_equal.py::test_array_equal[None-None-b0-a0] PASSED [ 3%]
> test_calculator_equal.py::test_array_equal[None-None-b0-a1] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b0-a2] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b0-a3] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b1-a0] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b1-a1] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b1-a2] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b1-a3] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b2-a0] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b2-a1] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b2-a2] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b2-a3] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b3-a0] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b3-a1] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b3-a2] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b3-a3] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-0-b0-a0] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-0-b0-a1] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-0-b0-a2] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-0-b0-a3] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-0-b1-a0] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-0-b1-a1] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-0-b1-a2] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-0-b1-a3] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-0-b2-a0] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-0-b2-a1] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-0-b2-a2] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-0-b2-a3] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-0-b3-a0] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-0-b3-a1] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-0-b3-a2] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-0-b3-a3] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b0-a0] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b0-a1] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b0-a2] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b0-a3] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b1-a0] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b1-a1] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b1-a2] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b1-a3] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b2-a0] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b2-a1] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b2-a2] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b2-a3] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b3-a0] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b3-a1] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b3-a2] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b3-a3] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[0-None-b0-a0] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[0-None-b0-a1] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[0-None-b0-a2] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[0-None-b0-a3] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[0-None-b1-a0] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[0-None-b1-a1] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[0-None-b1-a2] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[0-None-b1-a3] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[0-None-b2-a0] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[0-None-b2-a1] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[0-None-b2-a2] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[0-None-b2-a3] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[0-None-b3-a0] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-None-b3-a1] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-None-b3-a2] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-None-b3-a3] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b0-a0] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b0-a1] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b0-a2] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b0-a3] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b1-a0] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b1-a1] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b1-a2] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b1-a3] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b2-a0] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b2-a1] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b2-a2] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b2-a3] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b3-a0] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b3-a1] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b3-a2] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b3-a3] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b0-a0] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b0-a1] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b0-a2] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b0-a3] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b1-a0] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b1-a1] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b1-a2] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b1-a3] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b2-a0] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b2-a1] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b2-a2] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b2-a3] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b3-a0] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b3-a1] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b3-a2] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b3-a3] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b0-a0] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b0-a1] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b0-a2] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b0-a3] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b1-a0] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b1-a1] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b1-a2] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b1-a3] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b2-a0] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b2-a1] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b2-a2] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b2-a3] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b3-a0] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b3-a1] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b3-a2] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b3-a3] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b0-a0] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b0-a1] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b0-a2] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b0-a3] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b1-a0] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b1-a1] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b1-a2] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b1-a3] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b2-a0] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b2-a1] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b2-a2] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b2-a3] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b3-a0] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b3-a1] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b3-a2] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b3-a3] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b0-a0] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b0-a1] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b0-a2] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b0-a3] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b1-a0] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b1-a1] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b1-a2] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b1-a3] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b2-a0] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b2-a1] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b2-a2] PASSED [ 11%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b2-a3] PASSED [ 11%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b3-a0] PASSED [ 11%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b3-a1] PASSED [ 11%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b3-a2] PASSED [ 11%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b3-a3] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[None-2e-08-b0-a0] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[None-2e-08-b0-a1] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[None-2e-08-b1-a0] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[None-2e-08-b1-a1] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[0-2e-08-b0-a0] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[0-2e-08-b0-a1] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[0-2e-08-b1-a0] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[0-2e-08-b1-a1] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[1e-08-None-b0-a0] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[1e-08-None-b0-a1] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[1e-08-None-b1-a0] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[1e-08-None-b1-a1] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[1e-08-0-b0-a0] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[1e-08-0-b0-a1] PASSED [ 12%]
> test_calculator_equal.py::test_array_almost_equal[1e-08-0-b1-a0] PASSED [ 12%]
> test_calculator_equal.py::test_array_almost_equal[1e-08-0-b1-a1] PASSED [ 12%]
> test_calculator_equal.py::test_array_almost_equal[5e-09-1e-08-b0-a0] PASSED [ 12%]
> test_calculator_equal.py::test_array_almost_equal[5e-09-1e-08-b0-a1] PASSED [ 12%]
> test_calculator_equal.py::test_array_almost_equal[5e-09-1e-08-b1-a0] PASSED [ 12%]
> test_calculator_equal.py::test_array_almost_equal[5e-09-1e-08-b1-a1] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[None-None-b0-a0] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[None-None-b0-a1] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[None-None-b1-a0] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[None-None-b1-a1] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[None-0-b0-a0] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[None-0-b0-a1] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[None-0-b1-a0] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[None-0-b1-a1] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[None-1e-08-b0-a0] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[None-1e-08-b0-a1] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[None-1e-08-b1-a0] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[None-1e-08-b1-a1] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[0-None-b0-a0] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[0-None-b0-a1] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[0-None-b1-a0] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[0-None-b1-a1] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[0-0-b0-a0] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[0-0-b0-a1] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[0-0-b1-a0] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[0-0-b1-a1] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[0-1e-08-b0-a0] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[0-1e-08-b0-a1] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[0-1e-08-b1-a0] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[0-1e-08-b1-a1] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[1e-08-None-b0-a0] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[1e-08-None-b0-a1] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[1e-08-None-b1-a0] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[1e-08-None-b1-a1] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[1e-08-0-b0-a0] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[1e-08-0-b0-a1] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[1e-08-0-b1-a0] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[1e-08-0-b1-a1] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[1e-08-1e-08-b0-a0] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[1e-08-1e-08-b0-a1] PASSED [ 14%]
> test_calculator_equal.py::test_array_not_equal[1e-08-1e-08-b1-a0] PASSED [ 14%]
> test_calculator_equal.py::test_array_not_equal[1e-08-1e-08-b1-a1] PASSED [ 14%]
> test_calculator_label.py::test_calculator_label PASSED [ 14%]
> test_checkpoint.py::test_sqlite PASSED [ 14%]
> test_checkpoint.py::test_new_style_interface PASSED [ 14%]
> test_cluster.py::test_icosa[1] PASSED [ 14%]
> test_cluster.py::test_icosa[2] PASSED [ 14%]
> test_cluster.py::test_icosa[3] PASSED [ 14%]
> test_cluster.py::test_icosa[4] PASSED [ 14%]
> test_cluster.py::test_icosa[5] PASSED [ 14%]
> test_cluster.py::test_icosa[6] PASSED [ 14%]
> test_cluster.py::test_regular_octahedron[1] PASSED [ 14%]
> test_cluster.py::test_regular_octahedron[2] PASSED [ 14%]
> test_cluster.py::test_regular_octahedron[3] PASSED [ 14%]
> test_cluster.py::test_regular_octahedron[4] PASSED [ 14%]
> test_cluster.py::test_regular_octahedron[5] PASSED [ 14%]
> test_cluster.py::test_regular_octahedron[6] PASSED [ 14%]
> test_cluster.py::test_regular_octahedron[7] PASSED [ 14%]
> test_cluster.py::test_cuboctahedron[1] PASSED [ 15%]
> test_cluster.py::test_cuboctahedron[2] PASSED [ 15%]
> test_cluster.py::test_cuboctahedron[3] PASSED [ 15%]
> test_cluster.py::test_cuboctahedron[4] PASSED [ 15%]
> test_cluster.py::test_cuboctahedron[5] PASSED [ 15%]
> test_cluster.py::test_cuboctahedron[6] PASSED [ 15%]
> test_cluster.py::test_decahedron PASSED [ 15%]
> test_cluster.py::test_smallest_decahedron PASSED [ 15%]
> test_cluster.py::test_centering[cluster0] PASSED [ 15%]
> test_cluster.py::test_centering[cluster1] PASSED [ 15%]
> test_cluster.py::test_centering[cluster2] PASSED [ 15%]
> test_cutoffs.py::test_cutoffs PASSED [ 15%]
> test_diffusion_coefficient.py::test_atom PASSED [ 15%]
> test_diffusion_coefficient.py::test_co_molecule PASSED [ 15%]
> test_dimensionality.py::test_mx2[TSA] PASSED [ 15%]
> test_dimensionality.py::test_mx2[RDA] PASSED [ 15%]
> test_dimensionality.py::test_fcc[TSA] PASSED [ 15%]
> test_dimensionality.py::test_fcc[RDA] PASSED [ 15%]
> test_dimensionality.py::test_isolation_0D[None] PASSED [ 15%]
> test_dimensionality.py::test_isolation_0D[1.1] PASSED [ 15%]
> test_dimensionality.py::test_isolation_1D PASSED [ 16%]
> test_dimensionality.py::test_isolation_2D PASSED [ 16%]
> test_dimensionality.py::test_isolation_3D PASSED [ 16%]
> test_dimer.py::test_dimer PASSED [ 16%]
> test_dimer_method.py::test_dimer_method PASSED [ 16%]
> test_distance.py::test_distance PASSED [ 16%]
> test_distmom.py::test_distmom PASSED [ 16%]
> test_doctests.py::test_doctest[ase.atoms] PASSED [ 16%]
> test_doctests.py::test_doctest[ase.build.tools] PASSED [ 16%]
> test_doctests.py::test_doctest[ase.cell] PASSED [ 16%]
> test_doctests.py::test_doctest[ase.collections.collection] PASSED [ 16%]
> test_doctests.py::test_doctest[ase.dft.kpoints] PASSED [ 16%]
> test_doctests.py::test_doctest[ase.eos] PASSED [ 16%]
> test_doctests.py::test_doctest[ase.formula] PASSED [ 16%]
> test_doctests.py::test_doctest[ase.geometry.cell] PASSED [ 16%]
> test_doctests.py::test_doctest[ase.geometry.geometry] PASSED [ 16%]
> test_doctests.py::test_doctest[ase.io.ulm] PASSED [ 16%]
> test_doctests.py::test_doctest[ase.lattice] PASSED [ 16%]
> test_doctests.py::test_doctest[ase.phasediagram] PASSED [ 16%]
> test_doctests.py::test_doctest[ase.spacegroup.spacegroup] PASSED [ 17%]
> test_doctests.py::test_doctest[ase.spacegroup.xtal] PASSED [ 17%]
> test_doctests.py::test_doctest[ase.symbols] PASSED [ 17%]
> test_dos.py::test_dos PASSED [ 17%]
> test_eam.py::test_eam PASSED [ 17%]
> test_eam_run.py::test_eam_run PASSED [ 17%]
> test_eos.py::test_eos PASSED [ 17%]
> test_example.py::test_example PASSED [ 17%]
> test_external_viewer.py::test_view_ase PASSED [ 17%]
> test_external_viewer.py::test_view_ase_via_cli PASSED [ 17%]
> test_external_viewer.py::test_bad_viewer PASSED [ 17%]
> test_external_viewer.py::test_py_viewer_mock PASSED [ 17%]
> test_external_viewer.py::test_cli_viewer_tempfile[viewer0] PASSED [ 17%]
> test_external_viewer.py::test_cli_viewer_tempfile[viewer1] PASSED [ 17%]
> test_external_viewer.py::test_cli_viewer_tempfile[viewer2] PASSED [ 17%]
> test_external_viewer.py::test_cli_viewer_tempfile[viewer3] PASSED [ 17%]
> test_external_viewer.py::test_cli_viewer_tempfile[viewer4] PASSED [ 17%]
> test_external_viewer.py::test_cli_viewer_tempfile[viewer5] PASSED [ 17%]
> test_external_viewer.py::test_cli_viewer_blocking PASSED [ 17%]
> test_external_viewer.py::test_cli_viewer PASSED [ 17%]
> test_filecache.py::test_basic PASSED [ 18%]
> test_filecache.py::test_cache[dct0] PASSED [ 18%]
> test_filecache.py::test_cache[dct1] PASSED [ 18%]
> test_filecache.py::test_combine PASSED [ 18%]
> test_filecache.py::test_split PASSED [ 18%]
> test_filecache.py::test_lock PASSED [ 18%]
> test_filecache.py::test_already_locked PASSED [ 18%]
> test_filecache.py::test_no_overwrite_combine PASSED [ 18%]
> test_forcecurve.py::test_forcecurve PASSED [ 18%]
> test_formula.py::test_formula_things PASSED [ 18%]
> test_formula.py::test_atoms_formula_things PASSED [ 18%]
> test_formula.py::test_h0c1 PASSED [ 18%]
> test_formula.py::test_formula PASSED [ 18%]
> test_formula.py::test_convert PASSED [ 18%]
> test_formula.py::test_formulas[H2O] PASSED [ 18%]
> test_formula.py::test_formulas[10H2O] PASSED [ 18%]
> test_formula.py::test_formulas[2(CuO2(H2O)2)10] PASSED [ 18%]
> test_formula.py::test_formulas[Cu20+H2] PASSED [ 18%]
> test_formula.py::test_formulas[HHHHHHHHHHHHHHH] PASSED [ 18%]
> test_formula.py::test_formulas[AuBC2] PASSED [ 18%]
> test_formula.py::test_formulas[] PASSED [ 19%]
> test_geometry.py::test_geometry PASSED [ 19%]
> test_geometry_derivatives.py::test_atoms_angle PASSED [ 19%]
> test_hcp.py::test_hcp PASSED [ 19%]
> test_imports.py::test_imports PASSED [ 19%]
> test_isotopes.py::test_isotopes PASSED [ 19%]
> test_issue276.py::test_issue276 PASSED [ 19%]
> test_kpts.py::test_kpts PASSED [ 19%]
> test_kpts2kpts.py::test_kpts2kpts[lat0] PASSED [ 19%]
> test_kpts2kpts.py::test_kpts2kpts[lat1] PASSED [ 19%]
> test_kpts2kpts.py::test_kpts2kpts[lat2] PASSED [ 19%]
> test_kpts2kpts.py::test_kpts2kpts[lat3] PASSED [ 19%]
> test_kpts2kpts.py::test_kpts2kpts[lat4] PASSED [ 19%]
> test_kpts2kpts.py::test_kpts2kpts[lat5] PASSED [ 19%]
> test_kpts2kpts.py::test_kpts2kpts[lat6] PASSED [ 19%]
> test_kpts2kpts.py::test_kpts2kpts[lat7] PASSED [ 19%]
> test_kpts2kpts.py::test_kpts2kpts[lat8] PASSED [ 19%]
> test_kpts2kpts.py::test_kpts2kpts[lat9] PASSED [ 19%]
> test_kpts2kpts.py::test_kpts2kpts[lat10] PASSED [ 19%]
> test_kpts2kpts.py::test_kpts2kpts[lat11] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat12] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat13] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat14] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat15] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat16] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat17] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat18] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat19] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat20] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat21] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat22] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat23] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat24] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat25] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat26] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat27] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat28] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat29] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat30] PASSED [ 20%]
> test_lattice_lindep.py::test_miller_lindep PASSED [ 21%]
> test_lattice_lindep.py::test_fcc_ok PASSED [ 21%]
> test_lattice_lindep.py::test_fcc_directions_linearly_dependent[directions0] PASSED [ 21%]
> test_lattice_lindep.py::test_fcc_directions_linearly_dependent[directions1] PASSED [ 21%]
> test_lattice_lindep.py::test_fcc_directions_ok PASSED [ 21%]
> test_lattice_lindep.py::test_hcp_miller_lienarly_dependent PASSED [ 21%]
> test_lattice_lindep.py::test_hcp_cell_linearly_dependent PASSED [ 21%]
> test_lattice_lindep.py::test_hcp PASSED [ 21%]
> test_linesearch_maxstep.py::test_linesearch[BFGS-BFGS] PASSED [ 21%]
> test_linesearch_maxstep.py::test_linesearch[BFGSLineSearch-BFGSLineSearch] PASSED [ 21%]
> test_linesearch_maxstep.py::test_linesearch[PreconLBFGS-PreconLBFGS_Armijo] PASSED [ 21%]
> test_linesearch_maxstep.py::test_linesearch[PreconLBFGS-PreconLBFGS_Wolff] PASSED [ 21%]
> test_lock.py::test_cannot_acquire_lock_twice PASSED [ 21%]
> test_lock.py::test_lock_close_file_descriptor PASSED [ 21%]
> test_loggingcalc.py::test_loggingcalc PASSED [ 21%]
> test_makebandpath.py::test_makebandpath PASSED [ 21%]
> test_matplotlib_plot.py::test_matplotlib_plot_info_occupancies PASSED [ 21%]
> test_matplotlib_plot.py::test_matplotlib_plot PASSED [ 21%]
> test_matplotlib_plot.py::TestPlotManager::test_plot_manager_error PASSED [ 21%]
> test_matplotlib_plot.py::TestPlotManager::test_plot_manager_no_file PASSED [ 22%]
> test_matplotlib_plot.py::TestPlotManager::test_plot_manager_axis_file PASSED [ 22%]
> test_minimum_image_convention.py::test_minimum_image_convention[2] PASSED [ 22%]
> test_minimum_image_convention.py::test_minimum_image_convention[3] PASSED [ 22%]
> test_minimum_image_convention.py::test_numpy_array PASSED [ 22%]
> test_mixingcalc.py::test_mixingcalc PASSED [ 22%]
> test_mpi.py::test_mpi_unused_on_import PASSED [ 22%]
> test_noncollinear.py::test_noncollinear PASSED [ 22%]
> test_nwchem_writer.py::test_echo PASSED [ 22%]
> test_nwchem_writer.py::test_params PASSED [ 22%]
> test_parsemath.py::test_parsemath PASSED [ 22%]
> test_pathlib_support.py::test_pathlib_support PASSED [ 22%]
> test_phasediagram.py::test_phasediagram PASSED [ 22%]
> test_potential_energies.py::test_potential_energies PASSED [ 22%]
> test_pourbaix.py::test_pourbaix PASSED [ 22%]
> test_properties.py::test_properties PASSED [ 22%]
> test_pubchem.py::test_pubchem PASSED [ 22%]
> test_quaternions.py::test_quaternions_rotations PASSED [ 22%]
> test_quaternions.py::test_quaternions_gimbal PASSED [ 22%]
> test_quaternions.py::test_quaternions_overload PASSED [ 22%]
> test_quaternions.py::test_quaternions_euler PASSED [ 23%]
> test_quaternions.py::test_quaternions_rotm PASSED [ 23%]
> test_quaternions.py::test_quaternions_axang PASSED [ 23%]
> test_root_surf.py::test_root_surf PASSED [ 23%]
> test_s22.py::test_s22 PASSED [ 23%]
> test_singlepoint_dft_calc.py::test_singlepoint_dft_calc PASSED [ 23%]
> test_singlepointcalc.py::test_singlepointcalc PASSED [ 23%]
> test_springcalc.py::test_springcalc PASSED [ 23%]
> test_stm.py::test_stm PASSED [ 23%]
> test_stress.py::test_stress_voigt_shape PASSED [ 23%]
> test_stress.py::test_stress PASSED [ 23%]
> test_structure_comparator.py::test_compare PASSED [ 23%]
> test_structure_comparator.py::test_fcc_bcc PASSED [ 23%]
> test_structure_comparator.py::test_single_impurity PASSED [ 23%]
> test_structure_comparator.py::test_translations PASSED [ 23%]
> test_structure_comparator.py::test_rot_60_deg PASSED [ 23%]
> test_structure_comparator.py::test_rot_120_deg PASSED [ 23%]
> test_structure_comparator.py::test_rotations_to_standard PASSED [ 23%]
> test_structure_comparator.py::test_point_inversion PASSED [ 23%]
> test_structure_comparator.py::test_mirror_plane PASSED [ 24%]
> test_structure_comparator.py::test_hcp_symmetry_ops PASSED [ 24%]
> test_structure_comparator.py::test_fcc_symmetry_ops PASSED [ 24%]
> test_structure_comparator.py::test_bcc_symmetry_ops PASSED [ 24%]
> test_structure_comparator.py::test_bcc_translation PASSED [ 24%]
> test_structure_comparator.py::test_one_atom_out_of_pos PASSED [ 24%]
> test_structure_comparator.py::test_reduce_to_primitive PASSED [ 24%]
> test_structure_comparator.py::test_order_of_candidates PASSED [ 24%]
> test_structure_comparator.py::test_original_paper_structures PASSED [ 24%]
> test_structure_comparator.py::test_symmetrical_one_element_out PASSED [ 24%]
> test_structure_comparator.py::test_one_vs_many PASSED [ 24%]
> test_structure_comparator.py::test_supercell_w_periodic_atom_removed PASSED [ 24%]
> test_symbols.py::test_symbols_indexing PASSED [ 24%]
> test_symbols.py::test_symbols_vs_get_chemical_symbols PASSED [ 24%]
> test_symbols.py::test_str_roundtrip PASSED [ 24%]
> test_symbols.py::test_manipulation_with_string PASSED [ 24%]
> test_symbols.py::test_search PASSED [ 24%]
> test_symbols.py::test_search_two PASSED [ 24%]
> test_symbols.py::test_species PASSED [ 24%]
> test_symbols.py::test_indices PASSED [ 24%]
> test_symbols.py::test_symbols_to_symbols PASSED [ 25%]
> test_symbols.py::test_symbols_to_atoms PASSED [ 25%]
> test_symbols.py::test_symbols_to_formula PASSED [ 25%]
> test_thermochemistry.py::test_ideal_gas_thermo PASSED [ 25%]
> test_thermochemistry.py::test_harmonic_thermo PASSED [ 25%]
> test_thermochemistry.py::test_crystal_thermo SKIPPED (could not impo...) [ 25%]
> test_thermochemistry.py::test_hindered_thermo PASSED [ 25%]
> test_things.py::test_things PASSED [ 25%]
> test_timing.py::test_timer PASSED [ 25%]
> test_units.py::test_units[2002] FAILED [ 25%]
> test_units.py::test_units[2006] FAILED [ 25%]
> test_units.py::test_units[2010] FAILED [ 25%]
> test_units.py::test_units[2014] FAILED [ 25%]
> test_units.py::test_units[2018] SKIPPED (No CODATA for 2018 with thi...) [ 25%]
> test_units.py::test_create_units PASSED [ 25%]
> test_units.py::test_bad_codata PASSED [ 25%]
> test_util.py::test_deprecated_decorator PASSED [ 25%]
> test_util.py::test_deprecated_devnull PASSED [ 25%]
> test_util.py::test_tokenize_version_lessthan[1-2] PASSED [ 25%]
> test_util.py::test_tokenize_version_lessthan[a-b] PASSED [ 25%]
> test_util.py::test_tokenize_version_lessthan[9.0-10.0] PASSED [ 26%]
> test_util.py::test_tokenize_version_lessthan[3.8.0-3.8.1] PASSED [ 26%]
> test_util.py::test_tokenize_version_lessthan[3a-3b] PASSED [ 26%]
> test_util.py::test_tokenize_version_lessthan[3-3a] PASSED [ 26%]
> test_util.py::test_tokenize_version_equal PASSED [ 26%]
> test_wannier.py::test_gram_schmidt PASSED [ 26%]
> test_wannier.py::test_lowdin PASSED [ 26%]
> test_wannier.py::test_random_orthogonal_matrix PASSED [ 26%]
> test_wannier.py::test_neighbor_k_search PASSED [ 26%]
> test_wannier.py::test_calculate_weights[lat0] PASSED [ 26%]
> test_wannier.py::test_calculate_weights[lat1] PASSED [ 26%]
> test_wannier.py::test_calculate_weights[lat2] PASSED [ 26%]
> test_wannier.py::test_calculate_weights[lat3] PASSED [ 26%]
> test_wannier.py::test_calculate_weights[lat4] PASSED [ 26%]
> test_wannier.py::test_calculate_weights[lat5] PASSED [ 26%]
> test_wannier.py::test_calculate_weights[lat6] PASSED [ 26%]
> test_wannier.py::test_calculate_weights[lat7] PASSED [ 26%]
> test_wannier.py::test_calculate_weights[lat8] PASSED [ 26%]
> test_wannier.py::test_calculate_weights[lat9] PASSED [ 26%]
> test_wannier.py::test_calculate_weights[lat10] PASSED [ 27%]
> test_wannier.py::test_calculate_weights[lat11] PASSED [ 27%]
> test_wannier.py::test_calculate_weights[lat12] PASSED [ 27%]
> test_wannier.py::test_calculate_weights[lat13] PASSED [ 27%]
> test_wannier.py::test_calculate_weights[lat14] PASSED [ 27%]
> test_wannier.py::test_calculate_weights[lat15] PASSED [ 27%]
> test_wannier.py::test_calculate_weights[lat16] PASSED [ 27%]
> test_wannier.py::test_calculate_weights[lat17] PASSED [ 27%]
> test_wannier.py::test_calculate_weights[lat18] PASSED [ 27%]
> test_wannier.py::test_calculate_weights[lat19] PASSED [ 27%]
> test_wannier.py::test_steepest_descent PASSED [ 27%]
> test_wannier.py::test_md_min PASSED [ 27%]
> test_wannier.py::test_rotation_from_projection PASSED [ 27%]
> test_wannier.py::test_save SKIPPED (Not installed: gpaw) [ 27%]
> test_wannier.py::test_get_radii[lat0] SKIPPED (Not installed: gpaw) [ 27%]
> test_wannier.py::test_get_radii[lat1] SKIPPED (Not installed: gpaw) [ 27%]
> test_wannier.py::test_get_radii[lat2] SKIPPED (Not installed: gpaw) [ 27%]
> test_wannier.py::test_get_radii[lat3] SKIPPED (Not installed: gpaw) [ 27%]
> test_wannier.py::test_get_radii[lat4] SKIPPED (Not installed: gpaw) [ 27%]
> test_wannier.py::test_get_radii[lat5] SKIPPED (Not installed: gpaw) [ 27%]
> test_wannier.py::test_get_radii[lat6] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_radii[lat7] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_radii[lat8] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_radii[lat9] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_radii[lat10] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_radii[lat11] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_radii[lat12] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_radii[lat13] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_radii[lat14] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_radii[lat15] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_radii[lat16] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_radii[lat17] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_radii[lat18] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_radii[lat19] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_functional_value SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_centers[gpaw] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_write_cube SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_localize SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_spectral_weight_bloch SKIPPED (Not install...) [ 28%]
> test_wannier.py::test_get_spectral_weight_random SKIPPED (Not instal...) [ 29%]
> test_wannier.py::test_get_pdos SKIPPED (Not installed: gpaw) [ 29%]
> test_wannier.py::test_translate SKIPPED (Not installed: gpaw) [ 29%]
> test_wannier.py::test_translate_to_cell SKIPPED (Not installed: gpaw) [ 29%]
> test_wannier.py::test_translate_all_to_cell SKIPPED (Not installed: ...) [ 29%]
> test_wannier.py::test_distances SKIPPED (Not installed: gpaw) [ 29%]
> test_wannier.py::test_get_hopping_bloch SKIPPED (Not installed: gpaw) [ 29%]
> test_wannier.py::test_get_hopping_random SKIPPED (Not installed: gpaw) [ 29%]
> test_wannier.py::test_get_hamiltonian_bloch SKIPPED (Not installed: ...) [ 29%]
> test_wannier.py::test_get_hamiltonian_random SKIPPED (Not installed:...) [ 29%]
> test_wannier.py::test_get_hamiltonian_kpoint SKIPPED (Not installed:...) [ 29%]
> test_wannier.py::test_get_function SKIPPED (Not installed: gpaw) [ 29%]
> test_wannier.py::test_get_gradients SKIPPED (Not installed: gpaw) [ 29%]
> test_x3d.py::test_x3d SKIPPED (could not import 'IPython': No module...) [ 29%]
> test_xrdebye.py::test_get PASSED [ 29%]
> test_xrdebye.py::test_xrd PASSED [ 29%]
> test_xrdebye.py::test_saxs_and_files PASSED [ 29%]
> test_xwopen.py::test_xwopen PASSED [ 29%]
> test_xwopen.py::test_xwopen_locked PASSED [ 29%]
> test_xwopen.py::test_xwopen_fail PASSED [ 29%]
> test_zmatrix.py::test_zmatrix_diborane[b;h 1 1.31;h 1 1.31 2 97;b 2 1.31 1 83 3 0;h 1 1.19 4 120 2 90;h 1 1.19 4 120 3 90;h 4 1.19 1 120 2 90;h 4 1.19 1 120 3 90-None] PASSED [ 30%]
> test_zmatrix.py::test_zmatrix_diborane[zmat1-defs1] PASSED [ 30%]
> test_zmatrix.py::test_zmatrix_diborane[B\nH 1 rBH1\nH 1 rBH1 2 aHBH1\nB 1 rBB 2 aBBH 3 0\nH 1 rBH2 4 aHBH2 2 dHBBH\nH 1 rBH2 4 aHBH2 3 dHBBH\nH 4 rBH2 1 aHBH2 2 dHBBH\nH 4 rBH2 1 aHBH2 3 dHBBH-rBH1 1.31\nrBH2 1.19\nrBB 1.736\naHBH1 97\naHBH2 120\naBBH 48.5\ndHBBH 90] PASSED [ 30%]
> test_zmatrix.py::test_zmatrix_diborane[zmat3-defs3] PASSED [ 30%]
> atoms/test_atom.py::test_atom PASSED [ 30%]
> atoms/test_atom.py::test_repr PASSED [ 30%]
> atoms/test_atom_scaled_pos.py::test_abc_and_scaled_position PASSED [ 30%]
> atoms/test_atom_scaled_pos.py::test_set_scaled_position PASSED [ 30%]
> atoms/test_atom_scaled_pos.py::test_set_abc PASSED [ 30%]
> atoms/test_atoms.py::test_atoms PASSED [ 30%]
> atoms/test_atoms.py::test_numbers_input PASSED [ 30%]
> atoms/test_atoms.py::test_bad_array_shape PASSED [ 30%]
> atoms/test_atoms.py::test_set_masses PASSED [ 30%]
> atoms/test_atoms.py::test_com[0] PASSED [ 30%]
> atoms/test_atoms.py::test_com[10] PASSED [ 30%]
> atoms/test_atoms_angle.py::test_atoms_angle PASSED [ 30%]
> atoms/test_atoms_distance.py::test_atoms_distance PASSED [ 30%]
> atoms/test_atoms_distance.py::test_antisymmetry PASSED [ 30%]
> atoms/test_atoms_formula.py::test_atoms_formula PASSED [ 30%]
> atoms/test_atoms_get_duplicates.py::test_atoms_get_duplicates PASSED [ 31%]
> atoms/test_atoms_get_positions.py::test_positions PASSED [ 31%]
> atoms/test_atoms_get_positions.py::test_positions_wrapped PASSED [ 31%]
> atoms/test_atoms_get_positions.py::test_wrapped_positions PASSED [ 31%]
> atoms/test_atoms_getitem.py::test_atoms_getitem PASSED [ 31%]
> atoms/test_atoms_info_copy.py::test_atoms_info_copy PASSED [ 31%]
> atoms/test_atoms_instantiation.py::test_atoms PASSED [ 31%]
> atoms/test_atoms_instantiation.py::test_symbols PASSED [ 31%]
> atoms/test_atoms_instantiation.py::test_momenta PASSED [ 31%]
> atoms/test_atoms_instantiation.py::test_positions PASSED [ 31%]
> atoms/test_build.py::test_build PASSED [ 31%]
> atoms/test_center.py::test_vacuum_one_direction PASSED [ 31%]
> atoms/test_center.py::test_vacuum_all_directions PASSED [ 31%]
> atoms/test_center.py::test_general_unit_cell PASSED [ 31%]
> atoms/test_center.py::test_vacuum_one_direction_guc PASSED [ 31%]
> atoms/test_center.py::test_center_empty PASSED [ 31%]
> atoms/test_center.py::test_center_nocell PASSED [ 31%]
> atoms/test_center_nonperiodic.py::test_center_nonperiodic PASSED [ 31%]
> atoms/test_compare_atoms.py::test_compare_atoms PASSED [ 31%]
> atoms/test_deprecated_get_set.py::test_set_calculator PASSED [ 31%]
> atoms/test_deprecated_get_set.py::test_get_calculator PASSED [ 32%]
> atoms/test_deprecated_get_set.py::test_del_calculator PASSED [ 32%]
> atoms/test_get_angles.py::test_get_angles PASSED [ 32%]
> atoms/test_h2.py::test_h2 PASSED [ 32%]
> atoms/test_mic.py::test_mic PASSED [ 32%]
> atoms/test_momenta_velocities.py::test_momenta_fixatoms PASSED [ 32%]
> atoms/test_momenta_velocities.py::test_momenta_hookean PASSED [ 32%]
> atoms/test_momenta_velocities.py::test_get_set_velocities PASSED [ 32%]
> atoms/test_permute_axes.py::test_permute_axes PASSED [ 32%]
> atoms/test_rotate.py::test_rotate PASSED [ 32%]
> atoms/test_rotate_euler.py::test_rotate_euler PASSED [ 32%]
> atoms/test_scaled_positions.py::test_scaled_positions PASSED [ 32%]
> atoms/test_set_get_angle.py::test_set_get_angle PASSED [ 32%]
> bandstructure/test_bandpath.py::test_cartesian_kpts PASSED [ 32%]
> bandstructure/test_bandpath.py::test_interpolate_npoints PASSED [ 32%]
> bandstructure/test_bandpath.py::test_interpolate_density PASSED [ 32%]
> bandstructure/test_bandpath.py::test_zero_npoints PASSED [ 32%]
> bandstructure/test_bandpath.py::test_custom_points PASSED [ 32%]
> bandstructure/test_bandpath.py::test_autolabel_kpoints PASSED [ 32%]
> bandstructure/test_bandpath.py::test_bad_kpointlist PASSED [ 32%]
> bandstructure/test_bandstructure.py::test_bandstructure PASSED [ 33%]
> bandstructure/test_bandstructure.py::test_print_bs PASSED [ 33%]
> bandstructure/test_bandstructure.py::test_subtract_ref PASSED [ 33%]
> bandstructure/test_bandstructure_json.py::test_bandstructure_json PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[CUB] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[FCC] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[BCC] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[TET] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[BCT1] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[BCT2] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[ORC] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[ORCF1] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[ORCF2] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[ORCF3] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[ORCI] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[ORCC] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[HEX] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[RHL1] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[RHL2] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[MCL] PASSED [ 34%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[MCLC1] PASSED [ 34%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[MCLC3] PASSED [ 34%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[MCLC5] PASSED [ 34%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[TRI1a] PASSED [ 34%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[TRI1b] PASSED [ 34%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[TRI2a] PASSED [ 34%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[TRI2b] PASSED [ 34%]
> bandstructure/test_bandstructure_transform_mcl.py::test_bandstructure_transform_mcl PASSED [ 34%]
> bandstructure/test_resolve_custom_kpoints.py::test_str PASSED [ 34%]
> bandstructure/test_resolve_custom_kpoints.py::test_recognize_points_from_coords PASSED [ 34%]
> bandstructure/test_resolve_custom_kpoints.py::test_autolabel_points_from_coords[kptcoords0] PASSED [ 34%]
> bandstructure/test_resolve_custom_kpoints.py::test_autolabel_points_from_coords[kptcoords1] PASSED [ 34%]
> bandstructure/test_resolve_custom_kpoints.py::test_bad_shape PASSED [ 34%]
> bravais/test_2d_cell_pbc.py::test_bravais_2d_cell_pbc PASSED [ 34%]
> bravais/test_classification_engine.py::test_generate_niggli_table[FCC-1] PASSED [ 34%]
> bravais/test_classification_engine.py::test_generate_niggli_table[BCC-1] PASSED [ 34%]
> bravais/test_classification_engine.py::test_generate_niggli_table[CUB-1] PASSED [ 34%]
> bravais/test_classification_engine.py::test_generate_niggli_table[TET-2] PASSED [ 34%]
> bravais/test_classification_engine.py::test_generate_niggli_table[BCT-5] PASSED [ 34%]
> bravais/test_classification_engine.py::test_generate_niggli_table[HEX-2] PASSED [ 35%]
> bravais/test_classification_engine.py::test_generate_niggli_table[ORC-1] PASSED [ 35%]
> bravais/test_classification_engine.py::test_generate_niggli_table[ORCC-5] PASSED [ 35%]
> bravais/test_classification_engine.py::test_generate_niggli_table[ORCF-2] PASSED [ 35%]
> bravais/test_classification_engine.py::test_generate_niggli_table[ORCI-4] PASSED [ 35%]
> bravais/test_classification_engine.py::test_generate_niggli_table[RHL-3] PASSED [ 35%]
> bravais/test_eps.py::test_bravais_eps PASSED [ 35%]
> bravais/test_eps.py::test_mclc_eps PASSED [ 35%]
> bravais/test_hex.py::test_bravais_hex PASSED [ 35%]
> bravais/test_lattices.py::test_bravais_lattices PASSED [ 35%]
> bravais/test_line_lattice.py::test_line_lattice PASSED [ 35%]
> bravais/test_main.py::test_bravais_check PASSED [ 35%]
> bravais/test_orcc_mcl.py::test_bravais_orcc_mcl PASSED [ 35%]
> bravais/test_standard_form.py::test_lattice[lat0] PASSED [ 35%]
> bravais/test_standard_form.py::test_lattice[lat1] PASSED [ 35%]
> bravais/test_standard_form.py::test_lattice[lat2] PASSED [ 35%]
> bravais/test_standard_form.py::test_lattice[lat3] PASSED [ 35%]
> bravais/test_standard_form.py::test_lattice[lat4] PASSED [ 35%]
> bravais/test_standard_form.py::test_lattice[lat5] PASSED [ 35%]
> bravais/test_standard_form.py::test_lattice[lat6] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat7] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat8] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat9] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat10] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat11] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat12] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat13] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat14] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat15] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat16] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat17] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat18] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat19] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat20] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat21] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat22] PASSED [ 36%]
> build_/test_attach.py::test_attach_molecules PASSED [ 36%]
> build_/test_attach.py::test_pbc PASSED [ 36%]
> build_/test_attach.py::test_attach_to_surface PASSED [ 36%]
> build_/test_attach.py::test_attach_randomly PASSED [ 37%]
> build_/test_build_bulk.py::test_build_bulk PASSED [ 37%]
> build_/test_bulk.py::test_bulk PASSED [ 37%]
> build_/test_connected.py::test_split_biphenyl PASSED [ 37%]
> build_/test_connected.py::test_connected_atoms PASSED [ 37%]
> build_/test_connected.py::test_separate_dimer PASSED [ 37%]
> build_/test_surface.py::test_surface PASSED [ 37%]
> build_/test_surface_stack.py::test_surface_stack PASSED [ 37%]
> build_/test_surface_terminations.py::test_surface_terminations PASSED [ 37%]
> calculator/test_al.py::test_al[elk] SKIPPED (Not installed: elk) [ 37%]
> calculator/test_al.py::test_al[openmx] SKIPPED (Not installed: openmx) [ 37%]
> calculator/test_al.py::test_al[abinit] SKIPPED (Not installed: abinit) [ 37%]
> calculator/test_al.py::test_al_old[aims] SKIPPED (use --calculators=...) [ 37%]
> calculator/test_bond_polarizability.py::test_CC_bond PASSED [ 37%]
> calculator/test_bond_polarizability.py::test_symmetry PASSED [ 37%]
> calculator/test_bond_polarizability.py::test_2to3 PASSED [ 37%]
> calculator/test_calculator.py::test_directory_and_label PASSED [ 37%]
> calculator/test_calculator.py::test_deprecated_get_spin_polarized PASSED [ 37%]
> calculator/test_ch4_energy.py::test_ch4[gamess_us] SKIPPED (use --ca...) [ 37%]
> calculator/test_ch4_energy.py::test_ch4[gaussian] SKIPPED (use --cal...) [ 37%]
> calculator/test_ch4_energy.py::test_ch4_reaction[siesta] SKIPPED (No...) [ 38%]
> calculator/test_ch4_energy.py::test_ch4_reaction[openmx] SKIPPED (No...) [ 38%]
> calculator/test_ch4_energy.py::test_ch4_reaction[octopus] SKIPPED (N...) [ 38%]
> calculator/test_ch4_energy.py::test_ch4_reaction[nwchem] SKIPPED (No...) [ 38%]
> calculator/test_ch4_energy.py::test_ch4_reaction[gpaw] SKIPPED (Not ...) [ 38%]
> calculator/test_ch4_energy.py::test_ch4_reaction[espresso] SKIPPED (...) [ 38%]
> calculator/test_ch4_energy.py::test_ch4_reaction[cp2k] SKIPPED (Not ...) [ 38%]
> calculator/test_ch4_energy.py::test_ch4_reaction[aims] SKIPPED (Not ...) [ 38%]
> calculator/test_ch4_energy.py::test_ch4_reaction[abinit] SKIPPED (No...) [ 38%]
> calculator/test_dftd3.py::test_forces[dftd3] SKIPPED (Not installed:...) [ 38%]
> calculator/test_dftd3.py::test_d2_old[dftd3] SKIPPED (Not installed:...) [ 38%]
> calculator/test_dftd3.py::test_d3_bj[dftd3] SKIPPED (Not installed: ...) [ 38%]
> calculator/test_dftd3.py::test_d3_zerom[dftd3] SKIPPED (Not installe...) [ 38%]
> calculator/test_dftd3.py::test_d3_bjm[dftd3] SKIPPED (Not installed:...) [ 38%]
> calculator/test_dftd3.py::test_alternative_tz[dftd3] SKIPPED (Not in...) [ 38%]
> calculator/test_dftd3.py::test_d3_zero_abc[dftd3] SKIPPED (Not insta...) [ 38%]
> calculator/test_dftd3.py::test_d3_zero_revpbe[dftd3] SKIPPED (Not in...) [ 38%]
> calculator/test_dftd3.py::test_custom_damping[dftd3] SKIPPED (Not in...) [ 38%]
> calculator/test_dftd3.py::test_d3_bj_abc[dftd3] SKIPPED (Not install...) [ 38%]
> calculator/test_dftd3.py::test_d3_zerom_b3lyp[dftd3] SKIPPED (Not in...) [ 39%]
> calculator/test_dftd3.py::test_diamond_stress[dftd3] SKIPPED (Not in...) [ 39%]
> calculator/test_gulp.py::test_gulp SKIPPED (use --calculators=gulp t...) [ 39%]
> calculator/test_gulp_opt.py::test_gulp_opt SKIPPED (use --calculator...) [ 39%]
> calculator/test_h2.py::test_h2dft_old[aims] SKIPPED (use --calculato...) [ 39%]
> calculator/test_h2.py::test_h2dft_old[gamess_us] SKIPPED (use --calc...) [ 39%]
> calculator/test_h2.py::test_h2dft_old[gaussian] SKIPPED (use --calcu...) [ 39%]
> calculator/test_h2.py::test_h2dft[cp2k] SKIPPED (Not installed: cp2k) [ 39%]
> calculator/test_h2_bond_force.py::test_h2_bond[siesta] SKIPPED (Not ...) [ 39%]
> calculator/test_h2_bond_force.py::test_h2_bond[nwchem] SKIPPED (Not ...) [ 39%]
> calculator/test_h2_bond_force.py::test_h2_bond[gpaw] SKIPPED (Not in...) [ 39%]
> calculator/test_h2_bond_force.py::test_h2_bond[espresso] SKIPPED (No...) [ 39%]
> calculator/test_h2_bond_force.py::test_h2_bond[cp2k] SKIPPED (Not in...) [ 39%]
> calculator/test_h2_bond_force.py::test_h2_bond[abinit] SKIPPED (Not ...) [ 39%]
> calculator/test_h2morse.py::test_gs_minimum PASSED [ 39%]
> calculator/test_h2morse.py::test_gs_io_overlap PASSED [ 39%]
> calculator/test_h2morse.py::test_excited_state PASSED [ 39%]
> calculator/test_h2morse.py::test_excited_io PASSED [ 39%]
> calculator/test_h2morse.py::test_traditional PASSED [ 39%]
> calculator/test_lj.py::test_minimum_energy PASSED [ 39%]
> calculator/test_lj.py::test_minimum_forces PASSED [ 40%]
> calculator/test_lj.py::test_system_changes PASSED [ 40%]
> calculator/test_lj.py::test_finite_difference PASSED [ 40%]
> calculator/test_lj.py::test_bulk_energies PASSED [ 40%]
> calculator/test_lj.py::test_bulk_forces PASSED [ 40%]
> calculator/test_lj.py::test_bulk_stress PASSED [ 40%]
> calculator/test_mopac.py::test_mopac SKIPPED (use --calculators=mopa...) [ 40%]
> calculator/test_morse.py::test_gs_minimum_energy PASSED [ 40%]
> calculator/test_morse.py::test_gs_vibrations PASSED [ 40%]
> calculator/test_morse.py::test_cutoff PASSED [ 40%]
> calculator/test_morse.py::test_forces PASSED [ 40%]
> calculator/test_orca.py::test_orca SKIPPED (use --calculators=orca t...) [ 40%]
> calculator/test_orca_qmmm.py::test_orca_qmmm SKIPPED (use --calculat...) [ 40%]
> calculator/test_polarizability.py::test_shapes PASSED [ 40%]
> calculator/test_si_stress.py::test_si_stress[siesta] SKIPPED (Not in...) [ 40%]
> calculator/test_si_stress.py::test_si_stress[espresso] SKIPPED (Not ...) [ 40%]
> calculator/test_si_stress.py::test_si_stress[abinit] SKIPPED (Not in...) [ 40%]
> calculator/test_si_stress.py::test_si_stress[gpaw] SKIPPED (Not inst...) [ 40%]
> calculator/test_traj.py::test_h2_traj[vasp] SKIPPED (Not installed: ...) [ 40%]
> calculator/test_traj.py::test_h2_traj[abinit] SKIPPED (Not installed...) [ 41%]
> calculator/test_traj.py::test_h2_traj[cp2k] SKIPPED (Not installed: ...) [ 41%]
> calculator/test_traj.py::test_h2_traj[emt] PASSED [ 41%]
> calculator/test_traj.py::test_h2_traj[gpaw] SKIPPED (Not installed: ...) [ 41%]
> calculator/test_traj.py::test_h2_traj_old[Psi4] SKIPPED (use --calcu...) [ 41%]
> calculator/test_traj.py::test_h2_traj_old[aims] SKIPPED (use --calcu...) [ 41%]
> calculator/test_traj.py::test_h2_traj_old[crystal] SKIPPED (use --ca...) [ 41%]
> calculator/test_traj.py::test_h2_traj_old[gamess_us] SKIPPED (use --...) [ 41%]
> calculator/test_ts09.py::test_ts09 PASSED [ 41%]
> calculator/abinit/test_abinit_cmdline.py::test_abinit_cmdline SKIPPED [ 41%]
> calculator/abinit/test_main.py::test_si[abinit0] SKIPPED (Not instal...) [ 41%]
> calculator/abinit/test_main.py::test_si[abinit1] SKIPPED (Not instal...) [ 41%]
> calculator/abinit/test_main.py::test_au[abinit-fhi] SKIPPED (Not ins...) [ 41%]
> calculator/abinit/test_main.py::test_au[abinit-paw] SKIPPED (Not ins...) [ 41%]
> calculator/abinit/test_main.py::test_fe_fixed_magmom SKIPPED (Not in...) [ 41%]
> calculator/abinit/test_main.py::test_fe_any_magmom SKIPPED (Not inst...) [ 41%]
> calculator/abinit/test_main.py::test_h2o[abinit] SKIPPED (Not instal...) [ 41%]
> calculator/abinit/test_main.py::test_o2[abinit] SKIPPED (Not install...) [ 41%]
> calculator/abinit/test_main.py::test_manykpts[abinit] SKIPPED (expen...) [ 41%]
> calculator/abinit/test_main.py::test_manyatoms[abinit] SKIPPED (expe...) [ 41%]
> calculator/aims/test_H2O_aims.py::test_H2O_aims[aims] SKIPPED (Not i...) [ 42%]
> calculator/aims/test_aims_interface.py::test_aims_interface SKIPPED [ 42%]
> calculator/aims/test_aims_parser.py::test_parse_socketio PASSED [ 42%]
> calculator/aims/test_aims_parser.py::test_run PASSED [ 42%]
> calculator/aims/test_version.py::test_get_aims_version PASSED [ 42%]
> calculator/amber/test_amber.py::test_amber SKIPPED (Use --calculator...) [ 42%]
> calculator/castep/test_castep_interface.py::test_fundamental_params PASSED [ 42%]
> calculator/castep/test_castep_interface.py::test_castep_option PASSED [ 42%]
> calculator/castep/test_castep_interface.py::test_castep_cell PASSED [ 42%]
> calculator/castep/test_castep_interface.py::test_castep_param PASSED [ 42%]
> calculator/castep/test_castep_interface.py::test_workflow PASSED [ 42%]
> calculator/castep/test_castep_interface.py::test_set_kpoints PASSED [ 42%]
> calculator/castep/test_castep_interface.py::test_band_structure_setup PASSED [ 42%]
> calculator/cp2k/test_cp2k_H2_None.py::test_h2_none SKIPPED (Not inst...) [ 42%]
> calculator/cp2k/test_cp2k_dcd.py::test_dcd[cp2k] SKIPPED (Not instal...) [ 42%]
> calculator/cp2k/test_cp2k_many.py::test_geoopt SKIPPED (Not installe...) [ 42%]
> calculator/cp2k/test_cp2k_many.py::test_h2_lda SKIPPED (Not installe...) [ 42%]
> calculator/cp2k/test_cp2k_many.py::test_h2_libxc SKIPPED (Not instal...) [ 42%]
> calculator/cp2k/test_cp2k_many.py::test_h2_ls SKIPPED (Not installed...) [ 42%]
> calculator/cp2k/test_cp2k_many.py::test_h2_pbe SKIPPED (Not installe...) [ 43%]
> calculator/cp2k/test_cp2k_many.py::test_md SKIPPED (Not installed: cp2k) [ 43%]
> calculator/cp2k/test_cp2k_many.py::test_o2 SKIPPED (Not installed: cp2k) [ 43%]
> calculator/cp2k/test_cp2k_many.py::test_restart SKIPPED (Not install...) [ 43%]
> calculator/cp2k/test_cp2k_many.py::test_unknown_keywords SKIPPED (No...) [ 43%]
> calculator/cp2k/test_cp2k_restart.py::test_restart PASSED [ 43%]
> calculator/cp2k/test_cp2k_stress.py::test_cp2k_stress SKIPPED (Not i...) [ 43%]
> calculator/crystal/test_bulk.py::test_bulk SKIPPED (use --calculator...) [ 43%]
> calculator/crystal/test_graphene.py::test_graphene SKIPPED (use --ca...) [ 43%]
> calculator/crystal/test_molecule.py::test_molecule SKIPPED (use --ca...) [ 43%]
> calculator/demon/test_h2o.py::test_h2o SKIPPED (use --calculators=de...) [ 43%]
> calculator/demon/test_h2o_xas_xes.py::test_h2o_xas_xes SKIPPED (use ...) [ 43%]
> calculator/dftb/test_dftb_bandstructure.py::test_dftb_bandstructure SKIPPED [ 43%]
> calculator/dftb/test_dftb_relax_bulk.py::test_dftb_relax_bulk SKIPPED [ 43%]
> calculator/dftb/test_dftb_relax_dimer.py::test_dftb_relax_dimer[dftb] SKIPPED [ 43%]
> calculator/dftb/test_dftb_relax_surface.py::test_dftb_relax_surface[dftb] SKIPPED [ 43%]
> calculator/dftb/test_dipole.py::test_H2O[dftb] SKIPPED (Not installe...) [ 43%]
> calculator/dmol/test_Al_dmol.py::test_Al_dmol SKIPPED (use --calcula...) [ 43%]
> calculator/dmol/test_water_dmol.py::test_water_dmol SKIPPED (use --c...) [ 43%]
> calculator/elk/test_elk.py::test_elk_bulk[elk-Si2] SKIPPED (Not inst...) [ 43%]
> calculator/elk/test_elk.py::test_elk_bulk[elk-Fe] SKIPPED (Not insta...) [ 44%]
> calculator/espresso/test_espresso.py::test_main SKIPPED (Not install...) [ 44%]
> calculator/espresso/test_espresso.py::test_smearing SKIPPED (Not ins...) [ 44%]
> calculator/exciting/test_exciting.py::test_exciting_bulk[exciting] SKIPPED [ 44%]
> calculator/fleur/test_fleur_cmdline.py::test_fleur_cmdline SKIPPED (...) [ 44%]
> calculator/gaussian/test_gaussian_cmdline.py::test_gaussian_cmdline SKIPPED [ 44%]
> calculator/gaussian/test_h2of.py::test_h2of SKIPPED (use --calculato...) [ 44%]
> calculator/gaussian/test_optimizer_irc.py::test_optimizer SKIPPED (u...) [ 44%]
> calculator/gaussian/test_optimizer_irc.py::test_irc SKIPPED (use --c...) [ 44%]
> calculator/gaussian/test_water.py::test_water SKIPPED (use --calcula...) [ 44%]
> calculator/gpaw_/test_no_spin_and_spin.py::test_no_spin_and_spin[gpaw] SKIPPED [ 44%]
> calculator/gpaw_/test_read_text_output.py::test_read_gpaw_out PASSED [ 44%]
> calculator/gromacs/test_gromacs.py::test_parse_gromacs_version PASSED [ 44%]
> calculator/gromacs/test_gromacs.py::test_get_gromacs_version[gromacs] SKIPPED [ 44%]
> calculator/gromacs/test_gromacs.py::test_gromacs[gromacs] SKIPPED (N...) [ 44%]
> calculator/kim/test_cutoff_skin.py::test_cutoff_skin SKIPPED (could ...) [ 44%]
> calculator/kim/test_energy_forces_stress.py::test_energy_forces_stress SKIPPED [ 44%]
> calculator/kim/test_multi_neighlist.py::test_multi_neighlist SKIPPED [ 44%]
> calculator/kim/test_relax.py::test_relax SKIPPED (could not import '...) [ 44%]
> calculator/kim/test_update_coords.py::test_update_coords SKIPPED (co...) [ 44%]
> calculator/lammpslib/test_lammpslib_change_cell_bcs.py::test_lammpslib_change_cell_bcs[lammpslib] SKIPPED [ 45%]
> calculator/lammpslib/test_lammpslib_interface.py::test_lammpslib_interface PASSED [ 45%]
> calculator/lammpslib/test_lammpslib_neighlist_bug.py::test_lammps_neighlist_buf[lammpslib] SKIPPED [ 45%]
> calculator/lammpslib/test_lammpslib_post_changebox_cmds.py::test_change_cell_dimensions_and_pbc[lammpslib] SKIPPED [ 45%]
> calculator/lammpslib/test_lammpslib_simple.py::test_lammpslib_simple[lammpslib] SKIPPED [ 45%]
> calculator/lammpslib/test_lammpslib_small_nonperiodic.py::test_lammpslib_small_nonperiodic[lammpslib] SKIPPED [ 45%]
> calculator/lammpsrun/test_Ar_minimize.py::test_Ar_minimize[lammpsrun] SKIPPED [ 45%]
> calculator/lammpsrun/test_Ar_minimize.py::test_Ar_minimize_multistep[lammpsrun] SKIPPED [ 45%]
> calculator/lammpsrun/test_NaCl_minimize.py::test_NaCl_minimize[lammpsrun] SKIPPED [ 45%]
> calculator/lammpsrun/test_Pt_md_constraints_multistep.py::test_Pt_md_constraints_multistep[lammpsrun] SKIPPED [ 45%]
> calculator/lammpsrun/test_Pt_stress_cellopt.py::test_Pt_stress_cellopt[lammpsrun] SKIPPED [ 45%]
> calculator/lammpsrun/test_no_data_file_wrap.py::test_no_data_file_wrap[lammpsrun] SKIPPED [ 45%]
> calculator/nwchem/test_nwchem_bands.py::test_bands[nwchem] SKIPPED (...) [ 45%]
> calculator/nwchem/test_nwchem_broken_symmetry.py::test_main[nwchem] SKIPPED [ 45%]
> calculator/nwchem/test_nwchem_cmdline.py::test_cmdline SKIPPED (CLI ...) [ 45%]
> calculator/nwchem/test_nwchem_eigenvalues.py::test_nwchem_eigenvalues[nwchem--1--24.036791014064605] SKIPPED [ 45%]
> calculator/nwchem/test_nwchem_eigenvalues.py::test_nwchem_eigenvalues[nwchem-1--14.365500960943171] SKIPPED [ 45%]
> calculator/nwchem/test_nwchem_h3o2m.py::test_h3o2m[nwchem] SKIPPED (...) [ 45%]
> calculator/nwchem/test_nwchem_parser.py::test_parser PASSED [ 45%]
> calculator/nwchem/test_nwchem_runmany.py::test_nwchem[nwchem-dft--2051.9802410863354-True-False-kwargs0] SKIPPED [ 46%]
> calculator/nwchem/test_nwchem_runmany.py::test_nwchem[nwchem-scf--2056.7877421222634-True-False-kwargs1] SKIPPED [ 46%]
> calculator/nwchem/test_nwchem_runmany.py::test_nwchem[nwchem-mp2--2060.1413846247333-True-False-kwargs2] SKIPPED [ 46%]
> calculator/nwchem/test_nwchem_runmany.py::test_nwchem[nwchem-ccsd--2060.3418911515882-False-False-kwargs3] SKIPPED [ 46%]
> calculator/nwchem/test_nwchem_runmany.py::test_nwchem[nwchem-tce--2060.319141863451-False-False-kwargs4] SKIPPED [ 46%]
> calculator/nwchem/test_nwchem_runmany.py::test_nwchem[nwchem-tddft--2044.3908422254976-True-False-kwargs5] SKIPPED [ 46%]
> calculator/nwchem/test_nwchem_runmany.py::test_nwchem[nwchem-pspw--465.1290581383751-False-True-kwargs6] SKIPPED [ 46%]
> calculator/nwchem/test_nwchem_runmany.py::test_nwchem[nwchem-band--465.1290611316276-False-True-kwargs7] SKIPPED [ 46%]
> calculator/nwchem/test_nwchem_runmany.py::test_nwchem[nwchem-paw--2065.6600649367365-False-True-kwargs8] SKIPPED [ 46%]
> calculator/nwchem/test_nwchem_spin_symmetry.py::test_main[nwchem] SKIPPED [ 46%]
> calculator/nwchem/test_nwchem_stress.py::test_main[nwchem] SKIPPED (...) [ 46%]
> calculator/octopus/test_big.py::test_h2o[octopus] SKIPPED (Not insta...) [ 46%]
> calculator/octopus/test_big.py::test_o2[octopus] SKIPPED (Not instal...) [ 46%]
> calculator/octopus/test_big.py::test_si[octopus] SKIPPED (Not instal...) [ 46%]
> calculator/onetep/test_onetep.py::test_onetep SKIPPED (use --calcula...) [ 46%]
> calculator/qchem/test_qchem_calculator.py::test_qchem_calculator SKIPPED [ 46%]
> calculator/siesta/test_bands.py::test_bands SKIPPED (Not installed: ...) [ 46%]
> calculator/siesta/test_fdf_io.py::test_fdf_io SKIPPED (Not installed...) [ 46%]
> calculator/siesta/test_siesta.py::test_siesta SKIPPED (Not installed...) [ 46%]
> calculator/siesta/test_siesta_read_eigenvalues.py::test_siesta_read_eigenvalues SKIPPED [ 46%]
> calculator/siesta/test_siesta_version.py::test_siesta_version PASSED [ 47%]
> calculator/siesta/test_siesta_zmat.py::test_siesta_zmat SKIPPED (Not...) [ 47%]
> calculator/siesta/lrtddft/test_siesta_lrtddft.py::test_siesta_lrtddft SKIPPED [ 47%]
> calculator/siesta/lrtddft/test_siesta_raman.py::test_N2 SKIPPED (Not...) [ 47%]
> calculator/turbomole/test_turbomole_2h2o.py::test_turbomole_2h2o SKIPPED [ 47%]
> calculator/turbomole/test_turbomole_H2.py::test_turbomole_H2 SKIPPED [ 47%]
> calculator/turbomole/test_turbomole_H2.py::test_turbomole_H2_uhf_singlet SKIPPED [ 47%]
> calculator/turbomole/test_turbomole_au13.py::test_turbomole_au13 SKIPPED [ 47%]
> calculator/turbomole/test_turbomole_h2o.py::test_turbomole_h2o SKIPPED [ 47%]
> calculator/turbomole/test_turbomole_h3o2m.py::test_turbomole_h3o2m SKIPPED [ 47%]
> calculator/turbomole/test_turbomole_optimizer.py::test_turbomole_optimizer SKIPPED [ 47%]
> calculator/turbomole/test_turbomole_qmmm.py::test_turbomole_qmmm SKIPPED [ 47%]
> calculator/vasp/test_vasp_Al_volrelax.py::test_vasp_Al_volrelax[vasp] SKIPPED [ 47%]
> calculator/vasp/test_vasp_calculator.py::test_verify_no_run PASSED [ 47%]
> calculator/vasp/test_vasp_calculator.py::test_check_atoms PASSED [ 47%]
> calculator/vasp/test_vasp_calculator.py::test_not_atoms[None] PASSED [ 47%]
> calculator/vasp/test_vasp_calculator.py::test_not_atoms[a_string] PASSED [ 47%]
> calculator/vasp/test_vasp_calculator.py::test_not_atoms[bad_atoms2] PASSED [ 47%]
> calculator/vasp/test_vasp_calculator.py::test_bad_pbc[pbc0] PASSED [ 47%]
> calculator/vasp/test_vasp_calculator.py::test_bad_pbc[pbc1] PASSED [ 48%]
> calculator/vasp/test_vasp_calculator.py::test_bad_pbc[pbc2] PASSED [ 48%]
> calculator/vasp/test_vasp_calculator.py::test_vasp_no_cell PASSED [ 48%]
> calculator/vasp/test_vasp_calculator.py::test_vasp_name PASSED [ 48%]
> calculator/vasp/test_vasp_calculator.py::test_vasp_get_calculator PASSED [ 48%]
> calculator/vasp/test_vasp_calculator.py::test_make_command_envvar[ASE_VASP_COMMAND] PASSED [ 48%]
> calculator/vasp/test_vasp_calculator.py::test_make_command_envvar[VASP_COMMAND] PASSED [ 48%]
> calculator/vasp/test_vasp_calculator.py::test_make_command_envvar[VASP_SCRIPT] PASSED [ 48%]
> calculator/vasp/test_vasp_calculator.py::test_make_command_no_envvar PASSED [ 48%]
> calculator/vasp/test_vasp_calculator.py::test_make_command_explicit PASSED [ 48%]
> calculator/vasp/test_vasp_charge.py::test_vasp_charge[vasp] SKIPPED [ 48%]
> calculator/vasp/test_vasp_charge.py::test_vasp_no_inputs[vasp] SKIPPED [ 48%]
> calculator/vasp/test_vasp_charge.py::test_vasp_minus_charge[vasp] SKIPPED [ 48%]
> calculator/vasp/test_vasp_charge.py::test_vasp_nelect_charge_conflict[vasp] SKIPPED [ 48%]
> calculator/vasp/test_vasp_charge.py::test_vasp_nelect_no_write[vasp] SKIPPED [ 48%]
> calculator/vasp/test_vasp_charge.py::test_vasp_nelect[vasp] SKIPPED [ 48%]
> calculator/vasp/test_vasp_check_state.py::test_vasp_check_state[vasp] SKIPPED [ 48%]
> calculator/vasp/test_vasp_co.py::test_vasp_co[vasp] SKIPPED (Not ins...) [ 48%]
> calculator/vasp/test_vasp_input.py::test_sorting PASSED [ 48%]
> calculator/vasp/test_vasp_input.py::test_write_magmom[random-list] PASSED [ 48%]
> calculator/vasp/test_vasp_input.py::test_write_magmom[random-tuple] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_write_magmom[random-array] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_write_magmom[ones-list] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_write_magmom[ones-tuple] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_write_magmom[ones-array] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_write_magmom[binaries-list] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_write_magmom[binaries-tuple] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_write_magmom[binaries-array] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_atoms_with_initial_magmoms[random] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_atoms_with_initial_magmoms[ones] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_atoms_with_initial_magmoms[binaries] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_vasp_from_bool PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_vasp_to_bool PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_vasp_args_without_comment[args0-2] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_vasp_args_without_comment[args1-2] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_vasp_args_without_comment[args2-0] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_vasp_xc PASSED [ 49%]
> calculator/vasp/test_vasp_kpoints.py::test_vasp_kpoints_111[vasp] SKIPPED [ 49%]
> calculator/vasp/test_vasp_kpoints.py::test_vasp_kpoints_3_tuple[vasp] SKIPPED [ 49%]
> calculator/vasp/test_vasp_kpoints.py::test_vasp_kpoints_auto[vasp] SKIPPED [ 50%]
> calculator/vasp/test_vasp_kpoints.py::test_vasp_kpoints_1_element_list_gamma[vasp] SKIPPED [ 50%]
> calculator/vasp/test_vasp_kpoints.py::test_kspacing_supress_kpoints_file[vasp] SKIPPED [ 50%]
> calculator/vasp/test_vasp_kpoints.py::test_negative_kspacing_error[vasp] SKIPPED [ 50%]
> calculator/vasp/test_vasp_kpoints.py::test_weighted[vasp] SKIPPED (N...) [ 50%]
> calculator/vasp/test_vasp_kpoints.py::test_explicit_auto_weight[vasp] SKIPPED [ 50%]
> calculator/vasp/test_vasp_net_charge.py::test_vasp_net_charge[vasp] SKIPPED [ 50%]
> calculator/vasp/test_vasp_setup.py::test_vasp_setup_atoms_1[vasp-settings0-expected0] SKIPPED [ 50%]
> calculator/vasp/test_vasp_setup.py::test_vasp_setup_atoms_1[vasp-settings1-expected1] SKIPPED [ 50%]
> calculator/vasp/test_vasp_setup.py::test_vasp_setup_atoms_1[vasp-settings2-expected2] SKIPPED [ 50%]
> calculator/vasp/test_vasp_setup.py::test_vasp_setup_atoms_2[vasp-settings0-expected0] SKIPPED [ 50%]
> calculator/vasp/test_vasp_setup.py::test_vasp_setup_atoms_2[vasp-settings1-expected1] SKIPPED [ 50%]
> calculator/vasp/test_vasp_setup.py::test_vasp_setup_atoms_2[vasp-settings2-expected2] SKIPPED [ 50%]
> calculator/vasp/test_vasp_setup.py::test_setup_error[vasp-settings0-expected0] SKIPPED [ 50%]
> calculator/vasp/test_vasp_setup.py::test_setup_error[vasp-settings1-expected1] SKIPPED [ 50%]
> calculator/vasp/test_vasp_setup.py::test_setup_error[vasp-settings2-expected2] SKIPPED [ 50%]
> calculator/vasp/test_vasp_wdir.py::test_vasp_wdir[vasp] SKIPPED (Not...) [ 50%]
> calculator/vasp/test_vasp_xml.py::test_main[vasp] SKIPPED (Not insta...) [ 50%]
> calculator/vasp/test_version.py::test_vasp_version PASSED [ 50%]
> cell/test_cell.py::test_lengths_angles PASSED [ 50%]
> cell/test_cell.py::test_new PASSED [ 51%]
> cell/test_cell.py::test_handedness PASSED [ 51%]
> cell/test_cell_completion.py::test_cell_completion PASSED [ 51%]
> cell/test_cell_conv.py::test_cell_conv PASSED [ 51%]
> cell/test_cell_uncompletion.py::test_uncomplete[cell0] PASSED [ 51%]
> cell/test_cell_uncompletion.py::test_uncomplete[cell1] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat0] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat1] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat2] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat3] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat4] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat5] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat6] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat7] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat8] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat9] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat10] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat11] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat12] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat13] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat14] PASSED [ 52%]
> cell/test_conventional_map.py::test_conventional_map[lat15] PASSED [ 52%]
> cell/test_conventional_map.py::test_conventional_map[lat16] PASSED [ 52%]
> cell/test_conventional_map.py::test_conventional_map[lat17] PASSED [ 52%]
> cell/test_conventional_map.py::test_conventional_map[lat18] PASSED [ 52%]
> cell/test_conventional_map.py::test_conventional_map[lat19] PASSED [ 52%]
> cell/test_conventional_map.py::test_conventional_map[lat20] PASSED [ 52%]
> cell/test_conventional_map.py::test_conventional_map[lat21] PASSED [ 52%]
> cell/test_conventional_map.py::test_conventional_map[lat22] PASSED [ 52%]
> cell/test_minkowski_reduce.py::test_issue PASSED [ 52%]
> cell/test_minkowski_reduce.py::test_cycle PASSED [ 52%]
> cell/test_minkowski_reduce.py::test_random[0] PASSED [ 52%]
> cell/test_minkowski_reduce.py::test_random[1] PASSED [ 52%]
> cell/test_minkowski_reduce.py::test_random[2] PASSED [ 52%]
> cell/test_minkowski_reduce.py::test_random[3] PASSED [ 52%]
> cell/test_minkowski_reduce.py::test_random[4] PASSED [ 52%]
> cell/test_minkowski_reduce.py::test_random[5] PASSED [ 52%]
> cell/test_minkowski_reduce.py::test_random[6] PASSED [ 52%]
> cell/test_minkowski_reduce.py::test_random[7] PASSED [ 52%]
> cell/test_minkowski_reduce.py::test_random[8] PASSED [ 53%]
> cell/test_minkowski_reduce.py::test_random[9] PASSED [ 53%]
> cell/test_minkowski_reduce.py::TestKnownUnimodularMatrix::test_pbc[1] PASSED [ 53%]
> cell/test_minkowski_reduce.py::TestKnownUnimodularMatrix::test_pbc[True] PASSED [ 53%]
> cell/test_minkowski_reduce.py::TestKnownUnimodularMatrix::test_pbc[pbc2] PASSED [ 53%]
> cell/test_minkowski_reduce.py::TestKnownUnimodularMatrix::test_0d PASSED [ 53%]
> cell/test_minkowski_reduce.py::TestKnownUnimodularMatrix::test_1d[0] PASSED [ 53%]
> cell/test_minkowski_reduce.py::TestKnownUnimodularMatrix::test_1d[1] PASSED [ 53%]
> cell/test_minkowski_reduce.py::TestKnownUnimodularMatrix::test_1d[2] PASSED [ 53%]
> cell/test_minkowski_reduce.py::TestKnownUnimodularMatrix::test_2d[0] PASSED [ 53%]
> cell/test_minkowski_reduce.py::TestKnownUnimodularMatrix::test_2d[1] PASSED [ 53%]
> cell/test_minkowski_reduce.py::TestKnownUnimodularMatrix::test_2d[2] PASSED [ 53%]
> cell/test_minkowski_reduce.py::TestKnownUnimodularMatrix::test_3d PASSED [ 53%]
> cell/test_niggli.py::test_niggli[0] PASSED [ 53%]
> cell/test_niggli.py::test_niggli[1] PASSED [ 53%]
> cell/test_niggli.py::test_niggli[2] PASSED [ 53%]
> cell/test_niggli.py::test_niggli[3] PASSED [ 53%]
> cell/test_niggli.py::test_niggli[4] PASSED [ 53%]
> cell/test_niggli.py::test_niggli[5] PASSED [ 53%]
> cell/test_niggli.py::test_niggli[6] PASSED [ 53%]
> cell/test_niggli.py::test_niggli[7] PASSED [ 54%]
> cell/test_niggli.py::test_niggli[8] PASSED [ 54%]
> cell/test_niggli.py::test_niggli[9] PASSED [ 54%]
> cell/test_niggli.py::test_niggli[10] PASSED [ 54%]
> cell/test_niggli.py::test_niggli[11] PASSED [ 54%]
> cell/test_niggli.py::test_niggli[12] PASSED [ 54%]
> cell/test_niggli.py::test_niggli[13] PASSED [ 54%]
> cell/test_niggli.py::test_niggli[14] PASSED [ 54%]
> cell/test_niggli.py::test_niggli[15] PASSED [ 54%]
> cell/test_niggli.py::test_niggli[16] PASSED [ 54%]
> cell/test_niggli.py::test_niggli[17] PASSED [ 54%]
> cell/test_niggli.py::test_niggli[18] PASSED [ 54%]
> cell/test_niggli.py::test_niggli[19] PASSED [ 54%]
> cell/test_niggli_op.py::test_niggli_op PASSED [ 54%]
> cell/test_standard_form.py::test_standard_form PASSED [ 54%]
> cell/test_supercell.py::test_supercell PASSED [ 54%]
> cell/test_supercell.py::test_bcc_to_cub_transformation PASSED [ 54%]
> cell/test_supercell.py::test_random_transformations PASSED [ 54%]
> cli/test_ag.py::test_ag PASSED [ 54%]
> cli/test_bandstructure.py::test_ase_bandstructure PASSED [ 55%]
> cli/test_bzplot.py::test_bzplot[3-dim] PASSED [ 55%]
> cli/test_bzplot.py::test_bzplot[2-dim] PASSED [ 55%]
> cli/test_bzplot.py::test_bzplot[1-dim] XPASS [ 55%]
> cli/test_complete.py::test_complete PASSED [ 55%]
> cli/test_convert.py::test_convert PASSED [ 55%]
> cli/test_diff.py::test_singleFile_falseCalc_multipleImages PASSED [ 55%]
> cli/test_diff.py::test_singleFile_trueCalc_multipleImages PASSED [ 55%]
> cli/test_diff.py::test_twoFiles_falseCalc_singleImage PASSED [ 55%]
> cli/test_diff.py::test_twoFiles_trueCalc_singleImage PASSED [ 55%]
> cli/test_diff.py::test_twoFiles_falseCalc_multipleImages PASSED [ 55%]
> cli/test_diff.py::test_twoFiles_trueCalc_multipleImages PASSED [ 55%]
> cli/test_diff.py::test_cli_opt PASSED [ 55%]
> cli/test_diff.py::test_template_functions PASSED [ 55%]
> cli/test_diff.py::test_template_classes PASSED [ 55%]
> cli/test_dimensionality.py::test_single[layer-False] PASSED [ 55%]
> cli/test_dimensionality.py::test_single[layer-True] PASSED [ 55%]
> cli/test_dimensionality.py::test_single[bulk-False] PASSED [ 55%]
> cli/test_dimensionality.py::test_single[bulk-True] PASSED [ 55%]
> cli/test_exec.py::test_exec_fail_withoutcode PASSED [ 55%]
> cli/test_exec.py::test_exec_atoms PASSED [ 56%]
> cli/test_exec.py::test_exec_index PASSED [ 56%]
> cli/test_exec.py::test_exec_images PASSED [ 56%]
> cli/test_exec.py::test_exec_file PASSED [ 56%]
> cli/test_info.py::test_info PASSED [ 56%]
> cli/test_info.py::test_info_formats PASSED [ 56%]
> cli/test_info.py::test_info_calculators PASSED [ 56%]
> cli/test_info.py::test_info_file_ok PASSED [ 56%]
> cli/test_info.py::test_info_file_fail PASSED [ 56%]
> constraints/test_CO2linear_Au111.py::test_au111[False] PASSED [ 56%]
> constraints/test_CO2linear_Au111.py::test_au111[True] PASSED [ 56%]
> constraints/test_external_force.py::test_external_force PASSED [ 56%]
> constraints/test_fix_bond_length_mic.py::test_fix_bond_length_mic[False] PASSED [ 56%]
> constraints/test_fix_bond_length_mic.py::test_fix_bond_length_mic[True] PASSED [ 56%]
> constraints/test_fixatoms.py::test_fixatoms PASSED [ 56%]
> constraints/test_fixbondlength_CO2_Au111.py::test_CO2_Au111[False] PASSED [ 56%]
> constraints/test_fixbondlength_CO2_Au111.py::test_CO2_Au111[True] PASSED [ 56%]
> constraints/test_fixbonds.py::test_fixbonds PASSED [ 56%]
> constraints/test_fixcom.py::test_fixcom PASSED [ 56%]
> constraints/test_fixinternals.py::test_fixinternals PASSED [ 56%]
> constraints/test_fixinternals.py::test_combos XFAIL [ 57%]
> constraints/test_fixinternals.py::test_index_shuffle PASSED [ 57%]
> constraints/test_fixinternals.py::test_combo_index_shuffle PASSED [ 57%]
> constraints/test_getindices.py::test_getindices PASSED [ 57%]
> constraints/test_hookean.py::test_hookean PASSED [ 57%]
> constraints/test_hookean_pbc.py::test_hookean_pbc PASSED [ 57%]
> constraints/test_main.py::test_main PASSED [ 57%]
> constraints/test_mirror.py::test_mirror PASSED [ 57%]
> constraints/test_negativeindex.py::test_negativeindex PASSED [ 57%]
> constraints/test_parameteric_constr.py::test_parameteric_constr PASSED [ 57%]
> constraints/test_repeat_FixAtoms.py::test_repeat_FixAtoms PASSED [ 57%]
> constraints/test_setpos.py::test_setpos PASSED [ 57%]
> db/test_cli.py::test_insert_into PASSED [ 57%]
> db/test_cli.py::test_analyse PASSED [ 57%]
> db/test_cli.py::test_show_values PASSED [ 57%]
> db/test_cli.py::test_table PASSED [ 57%]
> db/test_cli.py::test_table_csv PASSED [ 57%]
> db/test_cli.py::test_long PASSED [ 57%]
> db/test_db.py::test_db[json] PASSED [ 57%]
> db/test_db.py::test_db[db] PASSED [ 58%]
> db/test_db.py::test_db[postgresql] SKIPPED (could not import 'psycop...) [ 58%]
> db/test_db.py::test_db[mysql] SKIPPED (could not import 'pymysql': N...) [ 58%]
> db/test_db.py::test_db[mariadb] SKIPPED (could not import 'pymysql':...) [ 58%]
> db/test_db2.py::test_db2[testase.json] PASSED [ 58%]
> db/test_db2.py::test_db2[testase.db] PASSED [ 58%]
> db/test_db2.py::test_db2[postgresql] SKIPPED (could not import 'psyc...) [ 58%]
> db/test_db2.py::test_db2[mysql] SKIPPED (could not import 'pymysql':...) [ 58%]
> db/test_db2.py::test_db2[mariadb] SKIPPED (could not import 'pymysql...) [ 58%]
> db/test_db2.py::test_sqlite_user PASSED [ 58%]
> db/test_db_web.py::test_add_columns SKIPPED (could not import 'flask...) [ 58%]
> db/test_db_web.py::test_favicon SKIPPED (could not import 'flask': N...) [ 58%]
> db/test_db_web.py::test_db_web SKIPPED (could not import 'flask': No...) [ 58%]
> db/test_db_web.py::test_paging SKIPPED (could not import 'flask': No...) [ 58%]
> db/test_jsondb.py::test_jsondb PASSED [ 58%]
> db/test_metadata.py::test_metadata[md.json] PASSED [ 58%]
> db/test_metadata.py::test_metadata[md.db] PASSED [ 58%]
> db/test_mysql.py::test_connect SKIPPED (could not import 'pymysql': ...) [ 58%]
> db/test_mysql.py::test_write_read SKIPPED (could not import 'pymysql...) [ 58%]
> db/test_mysql.py::test_write_read_with_calculator SKIPPED (could not...) [ 58%]
> db/test_mysql.py::test_update SKIPPED (could not import 'pymysql': N...) [ 59%]
> db/test_mysql.py::test_delete SKIPPED (could not import 'pymysql': N...) [ 59%]
> db/test_mysql.py::test_read_write_bool_key_value_pair SKIPPED (could...) [ 59%]
> db/test_o2b2o.py::test_o2b2o PASSED [ 59%]
> db/test_sql_db_ext_tables.py::test_sql_db_ext_tables SKIPPED (could ...) [ 59%]
> db/test_sqlite.py::test_delete_vacuum PASSED [ 59%]
> db/test_sqlite.py::test_delete_vacuum_context PASSED [ 59%]
> db/test_sqlite.py::test_update_vacuum PASSED [ 59%]
> db/test_sqlite.py::test_update_vacuum_context PASSED [ 59%]
> db/test_table.py::test_hide_empty_columns PASSED [ 59%]
> db/test_update.py::test_db[x.json] PASSED [ 59%]
> db/test_update.py::test_db[x.db] PASSED [ 59%]
> dft/test_bandgap.py::test_bandgap PASSED [ 59%]
> dft/test_bee.py::test_bee[mBEEF] PASSED [ 59%]
> dft/test_bee.py::test_bee[BEEF-vdW] PASSED [ 59%]
> dft/test_bee.py::test_bee[mBEEF-vdW] PASSED [ 59%]
> dft/test_dos.py::test_dos PASSED [ 59%]
> dft/test_hex.py::test_hex PASSED [ 59%]
> dft/test_interpolate.py::test_interpolate PASSED [ 59%]
> dft/test_kpt_density_monkhorst_pack.py::test_mp PASSED [ 60%]
> dft/test_kpts_size_offsets.py::test_gamma_pt PASSED [ 60%]
> dft/test_kpts_size_offsets.py::test_222 PASSED [ 60%]
> dft/test_kpts_size_offsets.py::test_shape_from_density PASSED [ 60%]
> dft/test_kpts_size_offsets.py::test_shape_from_size PASSED [ 60%]
> dft/test_kpts_size_offsets.py::test_gamma_centering_from_density PASSED [ 60%]
> dft/test_kpts_size_offsets.py::test_gamma_centering_from_size PASSED [ 60%]
> dft/test_kpts_size_offsets.py::test_antigamma_centering_from_default_111 PASSED [ 60%]
> dft/test_kpts_size_offsets.py::test_density_with_irregular_shape PASSED [ 60%]
> dft/test_monoclinic.py::test_monoclinic PASSED [ 60%]
> emt/test_emt.py::test_emt PASSED [ 60%]
> emt/test_emt1.py::test_emt1 PASSED [ 60%]
> emt/test_emt2.py::test_emt2 PASSED [ 60%]
> emt/test_emt_h3o2m.py::test_emt_h3o2m PASSED [ 60%]
> emt/test_emt_stress.py::test_emt_stress PASSED [ 60%]
> fio/test_abinit.py::test_abinit_inputfile_roundtrip PASSED [ 60%]
> fio/test_abinit.py::test_read_abinit_output PASSED [ 60%]
> fio/test_abinit.py::test_parse_eig_with_fermiheader PASSED [ 60%]
> fio/test_abinit.py::test_parse_eig_without_fermiheader PASSED [ 60%]
> fio/test_abinit.py::test_match_kpt_header PASSED [ 60%]
> fio/test_ace.py::test_acemolecule_output PASSED [ 61%]
> fio/test_ace.py::test_acemolecule_input PASSED [ 61%]
> fio/test_aims_io.py::test_cartesian PASSED [ 61%]
> fio/test_aims_io.py::test_scaled PASSED [ 61%]
> fio/test_aims_io.py::test_scaled_wrapped PASSED [ 61%]
> fio/test_aims_io.py::test_parse_geometry_lines PASSED [ 61%]
> fio/test_animate.py::test_animate PASSED [ 61%]
> fio/test_atoms_bytes.py::test_format PASSED [ 61%]
> fio/test_cfg.py::test_cfg PASSED [ 61%]
> fio/test_cif.py::test_cif PASSED [ 61%]
> fio/test_cif.py::test_cif_icsd PASSED [ 61%]
> fio/test_cif.py::test_cif_loop_keys PASSED [ 61%]
> fio/test_cif.py::test_cif_writer_label_numbers PASSED [ 61%]
> fio/test_cif.py::test_cif_labels PASSED [ 61%]
> fio/test_cif.py::test_cifloop PASSED [ 61%]
> fio/test_cif.py::test_empty_or_atomless[] PASSED [ 61%]
> fio/test_cif.py::test_empty_or_atomless[data_dummy] PASSED [ 61%]
> fio/test_cif.py::test_empty_or_atomless_cifblock PASSED [ 61%]
> fio/test_cif.py::test_symbols_questionmark PASSED [ 61%]
> fio/test_cif.py::test_bad_occupancies PASSED [ 62%]
> fio/test_cif.py::test_spacegroup_named_setting[hexagonal-1] PASSED [ 62%]
> fio/test_cif.py::test_spacegroup_named_setting[trigonal-2] PASSED [ 62%]
> fio/test_cif.py::test_spacegroup_named_setting[rhombohedral-2] PASSED [ 62%]
> fio/test_cif.py::test_cif_roundtrip_periodic PASSED [ 62%]
> fio/test_cif.py::test_cif_roundtrip_nonperiodic PASSED [ 62%]
> fio/test_cif.py::test_cif_missingvector PASSED [ 62%]
> fio/test_cif.py::test_cif_roundtrip_mixed PASSED [ 62%]
> fio/test_cif.py::test_loop_with_space PASSED [ 62%]
> fio/test_cifblock.py::test_parse_cifloop_simple PASSED [ 62%]
> fio/test_cifblock.py::test_parse_cifloop_warn_duplicate_header PASSED [ 62%]
> fio/test_cifblock.py::test_parse_cifloop_incomplete PASSED [ 62%]
> fio/test_cifblock.py::test_cifloop_roundtrip PASSED [ 62%]
> fio/test_cifblock.py::test_repr PASSED [ 62%]
> fio/test_cifblock.py::test_mapping PASSED [ 62%]
> fio/test_cifblock.py::test_various PASSED [ 62%]
> fio/test_cifblock.py::test_deuterium PASSED [ 62%]
> fio/test_cml.py::test_ethane PASSED [ 62%]
> fio/test_cml.py::test_rutile PASSED [ 62%]
> fio/test_compression.py::test_get_compression PASSED [ 62%]
> fio/test_compression.py::test_compression_write_single[gz] PASSED [ 63%]
> fio/test_compression.py::test_compression_write_single[bz2] PASSED [ 63%]
> fio/test_compression.py::test_compression_write_single[xz] PASSED [ 63%]
> fio/test_compression.py::test_compression_read_write_single[gz] PASSED [ 63%]
> fio/test_compression.py::test_compression_read_write_single[bz2] PASSED [ 63%]
> fio/test_compression.py::test_compression_read_write_single[xz] PASSED [ 63%]
> fio/test_compression.py::test_compression_write_multiple[gz] PASSED [ 63%]
> fio/test_compression.py::test_compression_write_multiple[bz2] PASSED [ 63%]
> fio/test_compression.py::test_compression_write_multiple[xz] PASSED [ 63%]
> fio/test_compression.py::test_compression_read_write_multiple[gz] PASSED [ 63%]
> fio/test_compression.py::test_compression_read_write_multiple[bz2] PASSED [ 63%]
> fio/test_compression.py::test_compression_read_write_multiple[xz] PASSED [ 63%]
> fio/test_compression.py::test_modes[gz] PASSED [ 63%]
> fio/test_compression.py::test_modes[bz2] PASSED [ 63%]
> fio/test_compression.py::test_modes[xz] PASSED [ 63%]
> fio/test_dftb.py::test_read_dftb_genformat PASSED [ 63%]
> fio/test_dftb.py::test_read_dftb_explicit PASSED [ 63%]
> fio/test_dftb.py::test_read_dftb_lattice PASSED [ 63%]
> fio/test_dftb.py::test_read_dftb_velocities PASSED [ 63%]
> fio/test_dftb.py::test_write_dftb_velocities PASSED [ 63%]
> fio/test_dlp.py::test_dlp PASSED [ 64%]
> fio/test_dlp.py::test_dlp3 PASSED [ 64%]
> fio/test_dlp.py::test_dlp2 PASSED [ 64%]
> fio/test_dmol.py::test_dmol PASSED [ 64%]
> fio/test_elk.py::test_elk_in PASSED [ 64%]
> fio/test_elk.py::test_parse_eigval PASSED [ 64%]
> fio/test_elk.py::test_read_elk PASSED [ 64%]
> fio/test_eon_masses.py::test_eon_masses PASSED [ 64%]
> fio/test_eon_multi_image_read.py::test_eon PASSED [ 64%]
> fio/test_eon_readwrite.py::test_eon_readwrite PASSED [ 64%]
> fio/test_espresso.py::test_pw_input PASSED [ 64%]
> fio/test_espresso.py::test_get_atomic_species PASSED [ 64%]
> fio/test_espresso.py::test_pw_output PASSED [ 64%]
> fio/test_espresso.py::test_pw_parse_line PASSED [ 64%]
> fio/test_espresso.py::test_pw_results_required PASSED [ 64%]
> fio/test_espresso.py::test_pw_input_write PASSED [ 64%]
> fio/test_exciting.py::test_exciting_io PASSED [ 64%]
> fio/test_extxyz.py::test_array_shape PASSED [ 64%]
> fio/test_extxyz.py::test_comment PASSED [ 64%]
> fio/test_extxyz.py::test_sequence PASSED [ 65%]
> fio/test_extxyz.py::test_vec_cell PASSED [ 65%]
> fio/test_extxyz.py::test_read_slash PASSED [ 65%]
> fio/test_extxyz.py::test_read_struct PASSED [ 65%]
> fio/test_extxyz.py::test_complex_key_val PASSED [ 65%]
> fio/test_extxyz.py::test_write_multiple PASSED [ 65%]
> fio/test_extxyz.py::test_blank_comment PASSED [ 65%]
> fio/test_extxyz.py::test_escape PASSED [ 65%]
> fio/test_extxyz.py::test_stress PASSED [ 65%]
> fio/test_extxyz.py::test_json_scalars PASSED [ 65%]
> fio/test_extxyz.py::test_constraints[constraint0] PASSED [ 65%]
> fio/test_extxyz.py::test_constraints[constraint1] PASSED [ 65%]
> fio/test_extxyz.py::test_constraints[constraint2] PASSED [ 65%]
> fio/test_fileobj.py::test_write_to_obj_name PASSED [ 65%]
> fio/test_formats.py::test_no_such_file PASSED [ 65%]
> fio/test_formats.py::test_empty_file PASSED [ 65%]
> fio/test_formats.py::test_bad_format PASSED [ 65%]
> fio/test_gaussian.py::test_read_write_gaussian_cartesian SKIPPED (us...) [ 65%]
> fio/test_gaussian.py::test_read_write_gaussian_cartesian_basis_set SKIPPED [ 65%]
> fio/test_gaussian.py::test_read_write_gaussian_zmatrix SKIPPED (use ...) [ 65%]
> fio/test_gaussian.py::test_incorrect_mol_spec PASSED [ 66%]
> fio/test_gaussian.py::test_read_gaussian_in_errors[unsupported_file0] PASSED [ 66%]
> fio/test_gaussian.py::test_read_gaussian_in_errors[unsupported_file1] PASSED [ 66%]
> fio/test_gaussian.py::test_read_gaussian_in_errors[unsupported_file2] PASSED [ 66%]
> fio/test_gaussian.py::test_read_gaussian_in_command PASSED [ 66%]
> fio/test_gaussian.py::test_write_gaussian_calc SKIPPED (use --calcul...) [ 66%]
> fio/test_gaussian.py::test_read_gaussian_regex PASSED [ 66%]
> fio/test_gaussian_out.py::test_match_magic PASSED [ 66%]
> fio/test_gaussian_out.py::test_gaussian_out PASSED [ 66%]
> fio/test_gen.py::test_gen[gen-None-False] PASSED [ 66%]
> fio/test_gen.py::test_gen[gen-None-pbc1] PASSED [ 66%]
> fio/test_gen.py::test_gen[gen-None-True] PASSED [ 66%]
> fio/test_gen.py::test_gen[gen-cell1-False] PASSED [ 66%]
> fio/test_gen.py::test_gen[gen-cell1-pbc1] PASSED [ 66%]
> fio/test_gen.py::test_gen[gen-cell1-True] PASSED [ 66%]
> fio/test_gen.py::test_gen[dftb-None-False] PASSED [ 66%]
> fio/test_gen.py::test_gen[dftb-None-pbc1] PASSED [ 66%]
> fio/test_gen.py::test_gen[dftb-None-True] PASSED [ 66%]
> fio/test_gen.py::test_gen[dftb-cell1-False] PASSED [ 66%]
> fio/test_gen.py::test_gen[dftb-cell1-pbc1] PASSED [ 67%]
> fio/test_gen.py::test_gen[dftb-cell1-True] PASSED [ 67%]
> fio/test_gen.py::test_gen_multiple PASSED [ 67%]
> fio/test_gpaw.py::test_gpaw_output PASSED [ 67%]
> fio/test_gpumd.py::test_read_gpumd_input PASSED [ 67%]
> fio/test_gpumd.py::test_load_gpumd_input PASSED [ 67%]
> fio/test_gpumd.py::test_gpumd_input_write PASSED [ 67%]
> fio/test_info.py::test_atoms_info_in_traj PASSED [ 67%]
> fio/test_ioformats.py::test_manually PASSED [ 67%]
> fio/test_ioformats.py::test_ioformat[abinit-in] PASSED [ 67%]
> fio/test_ioformats.py::test_ioformat[abinit-out] PASSED [ 67%]
> fio/test_ioformats.py::test_ioformat[aims] PASSED [ 67%]
> fio/test_ioformats.py::test_ioformat[aims-output] PASSED [ 67%]
> fio/test_ioformats.py::test_ioformat[bundletrajectory] PASSED [ 67%]
> fio/test_ioformats.py::test_ioformat[castep-castep] PASSED [ 67%]
> fio/test_ioformats.py::test_ioformat[castep-cell] PASSED [ 67%]
> fio/test_ioformats.py::test_ioformat[castep-geom] PASSED [ 67%]
> fio/test_ioformats.py::test_ioformat[castep-md] PASSED [ 67%]
> fio/test_ioformats.py::test_ioformat[castep-phonon] PASSED [ 67%]
> fio/test_ioformats.py::test_ioformat[cfg] PASSED [ 67%]
> fio/test_ioformats.py::test_ioformat[cif] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[cmdft] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[cml] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[cp2k-dcd] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[cp2k-restart] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[crystal] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[cube] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[dacapo-text] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[db] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[dftb] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[dlp4] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[dlp-history] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[dmol-arc] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[dmol-car] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[dmol-incoor] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[elk] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[elk-in] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[eon] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[eps] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[espresso-in] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[espresso-out] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[exciting] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[extxyz] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[findsym] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[gamess-us-out] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[gamess-us-in] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[gamess-us-punch] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[gaussian-in] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[gaussian-out] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[acemolecule-out] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[acemolecule-input] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[gen] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[gif] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[gpaw-out] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[gpumd] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[gpw] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[gromacs] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[gromos] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[html] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[json] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[jsv] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[lammps-dump-text] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[lammps-dump-binary] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[lammps-data] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[magres] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[mol] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[mp4] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[mustem] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[mysql] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[netcdftrajectory] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[nomad-json] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[nwchem-in] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[nwchem-out] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[octopus-in] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[proteindatabank] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[png] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[postgresql] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[pov] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[prismatic] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[py] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[sys] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[qbox] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[res] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[rmc6f] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[sdf] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[siesta-xv] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[struct] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[struct_out] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[traj] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[turbomole] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[turbomole-gradient] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[v-sim] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[vasp] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[vasp-out] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[vasp-xdatcar] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[vasp-xml] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[vti] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[vtu] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[wout] PASSED [ 72%]
> fio/test_ioformats.py::test_ioformat[x3d] PASSED [ 72%]
> fio/test_ioformats.py::test_ioformat[xsd] PASSED [ 72%]
> fio/test_ioformats.py::test_ioformat[xsf] PASSED [ 72%]
> fio/test_ioformats.py::test_ioformat[xtd] PASSED [ 72%]
> fio/test_ioformats.py::test_ioformat[xyz] PASSED [ 72%]
> fio/test_iread_path.py::test_iread_path PASSED [ 72%]
> fio/test_json_arrays.py::test_json_arrays PASSED [ 72%]
> fio/test_jsonio.py::test_jsonio PASSED [ 72%]
> fio/test_jsonio.py::test_dict_with_int_key PASSED [ 72%]
> fio/test_jsonio_atoms.py::test_jsonio_atoms PASSED [ 72%]
> fio/test_lammpsdump.py::test_recognize_lammpsdump[ITEM: TIMESTEP] PASSED [ 72%]
> fio/test_lammpsdump.py::test_recognize_lammpsdump[anything\nITEM: TIMESTEP\nanything] PASSED [ 72%]
> fio/test_lammpsdump.py::test_lammpsdump_order PASSED [ 72%]
> fio/test_lammpsdump.py::test_lammpsdump_element PASSED [ 72%]
> fio/test_lammpsdump.py::test_lammpsdump_errors PASSED [ 72%]
> fio/test_lammpsdump.py::test_lammpsdump_position_reading[xs ys zs-True] PASSED [ 72%]
> fio/test_lammpsdump.py::test_lammpsdump_position_reading[xsu ysu zsu-True] PASSED [ 72%]
> fio/test_lammpsdump.py::test_lammpsdump_position_reading[x y z-False] PASSED [ 72%]
> fio/test_lammpsdump.py::test_lammpsdump_position_reading[xu yu zu-False] PASSED [ 72%]
> fio/test_lammpsdump.py::test_lammpsdump_bounds[pp pp pp-expected0] PASSED [ 73%]
> fio/test_lammpsdump.py::test_lammpsdump_bounds[ss mm ff-expected1] PASSED [ 73%]
> fio/test_lammpsdump.py::test_lammpsdump_bounds[fs sm mf-expected2] PASSED [ 73%]
> fio/test_lammpsdump.py::test_lammpsdump_bounds[sf ms ff-expected3] PASSED [ 73%]
> fio/test_lammpsdump.py::test_lammpsdump_bounds[pp ms ff-expected4] PASSED [ 73%]
> fio/test_lammpsdump.py::test_lammpsdump_bounds[ff pp ff-expected5] PASSED [ 73%]
> fio/test_lammpsdump.py::test_lammpsdump_bounds[ff mm pp-expected6] PASSED [ 73%]
> fio/test_lammpsdump.py::test_lammpsdump_bounds[pp ff pp-expected7] PASSED [ 73%]
> fio/test_magmom.py::test_magmom PASSED [ 73%]
> fio/test_magres.py::test_magres PASSED [ 73%]
> fio/test_match_magic.py::test_match_magic PASSED [ 73%]
> fio/test_mustem.py::test_mustem_several_elements PASSED [ 73%]
> fio/test_mustem.py::test_mustem_single_elements PASSED [ 73%]
> fio/test_netcdftrajectory.py::test_netcdftrajectory PASSED [ 73%]
> fio/test_netcdftrajectory.py::test_netcdf_with_variable_atomic_numbers PASSED [ 73%]
> fio/test_netcdftrajectory.py::test_netcdf_with_nonconsecutive_index PASSED [ 73%]
> fio/test_netcdftrajectory.py::test_types_to_numbers_argument PASSED [ 73%]
> fio/test_nomad.py::test_nomad PASSED [ 73%]
> fio/test_nwchem.py::test_nwchem PASSED [ 73%]
> fio/test_oi.py::test_ioformat[abinit-in] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[abinit-out] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[acemolecule-input] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[acemolecule-out] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[aims] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[aims-output] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[bundletrajectory] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[castep-castep] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[castep-cell] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[castep-geom] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[castep-md] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[castep-phonon] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[cfg] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[cif] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[cmdft] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[cml] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[cp2k-dcd] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[cp2k-restart] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[crystal] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[cube] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[dacapo-text] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[db] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[dlp-history] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[dlp4] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[elk] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[elk-in] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[eps] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[espresso-in] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[espresso-out] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[exciting] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[extxyz] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[findsym] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[gamess-us-in] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[gamess-us-out] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[gamess-us-punch] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[gaussian-in] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[gaussian-out] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[gen] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[gpaw-out] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[gpumd] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[gpw] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[gromacs] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[gromos] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[html] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[json] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[jsv] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[lammps-dump-binary] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[lammps-dump-text] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[magres] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[mol] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[netcdftrajectory] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[nomad-json] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[nwchem-in] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[nwchem-out] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[octopus-in] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[png] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[pov] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[proteindatabank] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[py] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[qbox] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[res] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[rmc6f] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[sdf] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[siesta-xv] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[struct] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[struct_out] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[sys] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[traj] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[turbomole] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[turbomole-gradient] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[vasp] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[vasp-out] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[vasp-xdatcar] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[vasp-xml] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[wout] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[x3d] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[xsd] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[xsf] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[xtd] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[xyz] PASSED [ 78%]
> fio/test_oldtraj.py::test_oldtraj PASSED [ 78%]
> fio/test_openmx.py::test_openmx_out PASSED [ 78%]
> fio/test_openmx.py::test_openmx_read_eigenvalues PASSED [ 78%]
> fio/test_opls.py::test_opls_write_lammps PASSED [ 78%]
> fio/test_parallel.py::test_parallel PASSED [ 78%]
> fio/test_pdb_cell_io.py::test_pdb_cell_io PASSED [ 78%]
> fio/test_pdb_extra.py::test_pdb_read PASSED [ 78%]
> fio/test_pdb_extra.py::test_pdb_read_with_arrays PASSED [ 78%]
> fio/test_pickle_bundle_trajectory.py::test_raises PASSED [ 78%]
> fio/test_pickle_bundle_trajectory.py::test_write_read_pickle PASSED [ 78%]
> fio/test_pickle_bundle_trajectory.py::test_write_read_bundle XFAIL (...) [ 78%]
> fio/test_pickle_bundle_trajectory.py::test_append_pickle PASSED [ 78%]
> fio/test_pickle_bundle_trajectory.py::test_append_bundle XFAIL (same...) [ 78%]
> fio/test_pickle_bundle_trajectory.py::test_old_trajectory_conversion_utility PASSED [ 78%]
> fio/test_pickle_bundle_trajectory.py::test_bundletrajectory_info PASSED [ 78%]
> fio/test_povray.py::test_povray_io PASSED [ 78%]
> fio/test_povray.py::test_povray_highorder PASSED [ 78%]
> fio/test_povray.py::test_deprecated PASSED [ 78%]
> fio/test_prismatic.py::test_write_read_cycle_xyz_prismatic PASSED [ 79%]
> fio/test_prismatic.py::test_write_error PASSED [ 79%]
> fio/test_pycodcif_read.py::test_pycodcif PASSED [ 79%]
> fio/test_qbox.py::test_read_output PASSED [ 79%]
> fio/test_qbox.py::test_format PASSED [ 79%]
> fio/test_readwrite_errors.py::test_readwrite_errors PASSED [ 79%]
> fio/test_readwrite_errors.py::test_parse_filename_with_at_in_ext PASSED [ 79%]
> fio/test_readwrite_errors.py::test_parse_filename_with_at_in_path PASSED [ 79%]
> fio/test_readwrite_errors.py::test_parse_filename_no_ext PASSED [ 79%]
> fio/test_readwrite_errors.py::test_parse_filename_with_at_no_ext PASSED [ 79%]
> fio/test_readwrite_errors.py::test_parse_filename_bad_slice PASSED [ 79%]
> fio/test_readwrite_errors.py::test_parse_filename_db_entry PASSED [ 79%]
> fio/test_readwrite_errors.py::test_parse_filename_do_not_split PASSED [ 79%]
> fio/test_res.py::test_res PASSED [ 79%]
> fio/test_rmc6f.py::test_rmc6f_read PASSED [ 79%]
> fio/test_rmc6f.py::test_rmc6f_write PASSED [ 79%]
> fio/test_rmc6f.py::test_rmc6f_write_with_order PASSED [ 79%]
> fio/test_rmc6f.py::test_rmc6f_write_with_triclinic_system PASSED [ 79%]
> fio/test_rmc6f.py::test_rmc6f_read_construct_regex PASSED [ 79%]
> fio/test_rmc6f.py::test_rmc6f_read_line_of_atoms_section_style_no_labels PASSED [ 79%]
> fio/test_rmc6f.py::test_rmc6f_read_line_of_atoms_section_style_labels PASSED [ 80%]
> fio/test_rmc6f.py::test_rmc6f_read_line_of_atoms_section_style_magnetic PASSED [ 80%]
> fio/test_rmc6f.py::test_rmc6f_read_process_rmc6f_lines_to_pos_and_cell PASSED [ 80%]
> fio/test_rmc6f.py::test_rmc6f_read_process_rmc6f_lines_to_pos_and_cell_padded_whitespace PASSED [ 80%]
> fio/test_rmc6f.py::test_rmc6f_write_output_column_format PASSED [ 80%]
> fio/test_rmc6f.py::test_rmc6f_write_output PASSED [ 80%]
> fio/test_siesta.py::test_read_struct_out PASSED [ 80%]
> fio/test_siesta.py::test_read_fdf PASSED [ 80%]
> fio/test_siesta.py::test_read_xv PASSED [ 80%]
> fio/test_traj_bytesio.py::test_traj_bytesio PASSED [ 80%]
> fio/test_trajectory.py::test_trajectory PASSED [ 80%]
> fio/test_trajectory.py::test_append_nonexistent_file PASSED [ 80%]
> fio/test_trajectory.py::test_only_energy PASSED [ 80%]
> fio/test_trajectory.py::test_constraint_and_momenta PASSED [ 80%]
> fio/test_trajectory_heterogeneous.py::test_trajectory_heterogeneous PASSED [ 80%]
> fio/test_turbomole.py::test_turbomole PASSED [ 80%]
> fio/test_ulm.py::test_open_anypathlike PASSED [ 80%]
> fio/test_ulm.py::test_ulm PASSED [ 80%]
> fio/test_ulm.py::test_append PASSED [ 80%]
> fio/test_ulm.py::test_ulm_copy PASSED [ 81%]
> fio/test_ulm_dummy.py::test_dummy_write PASSED [ 81%]
> fio/test_v_sim.py::test_v_sim PASSED [ 81%]
> fio/test_vasp_structure.py::TestXdatcarRoundtrip::test_roundtrip PASSED [ 81%]
> fio/test_vasp_structure.py::TestXdatcarRoundtrip::test_roundtrip_single_atoms PASSED [ 81%]
> fio/test_vasp_structure.py::TestXdatcarRoundtrip::test_typeerror PASSED [ 81%]
> fio/test_vasp_structure.py::test_wrap PASSED [ 81%]
> fio/test_wout.py::test_wout PASSED [ 81%]
> fio/test_wout.py::test_wout_all PASSED [ 81%]
> fio/test_xsd_bond.py::test_xsd_bond PASSED [ 81%]
> fio/test_xsf_spec.py::test_xsf_spec PASSED [ 81%]
> fio/test_xyz.py::test_single_write_and_read PASSED [ 81%]
> fio/test_xyz.py::test_single_write_with_forces PASSED [ 81%]
> fio/test_xyz.py::test_single_write_and_read_with_comment PASSED [ 81%]
> fio/test_xyz.py::test_single_write_with_newline_comment[xyz] PASSED [ 81%]
> fio/test_xyz.py::test_single_write_with_newline_comment[extxyz] PASSED [ 81%]
> fio/test_xyz.py::test_multiple_write_and_read PASSED [ 81%]
> forcefields/test_acn.py::test_acn PASSED [ 81%]
> forcefields/test_aic.py::test_aic PASSED [ 81%]
> forcefields/test_combine_mm.py::test_combine_mm PASSED [ 81%]
> forcefields/test_combine_mm2.py::test_combine_mm2 PASSED [ 82%]
> forcefields/test_counterions.py::test_counterions PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_qm_buffer_mask PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_qm_pbc[kwargs0] PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_qm_pbc[kwargs1] PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_qm_pbc[kwargs2] PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_qm_pbc[kwargs3] PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_qm_pbc[kwargs4] PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_qm_pbc[kwargs5] PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_qm_pbc[kwargs6] PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_qm_pbc[kwargs7] PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_rescaled_calculator PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_forceqmmm PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_export_xyz PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_set_masks_from_region PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_import_xyz PASSED [ 82%]
> forcefields/test_qmmm.py::test_qmmm PASSED [ 82%]
> forcefields/test_qmmm_acn.py::test_qmmm_acn PASSED [ 82%]
> forcefields/test_rattle.py::test_rattle PASSED [ 82%]
> forcefields/test_rattle_linear.py::test_rattle_linear PASSED [ 82%]
> forcefields/test_tip4p.py::test_tip4p PASSED [ 83%]
> forcefields/test_tipnp.py::test_tipnp PASSED [ 83%]
> ga/test_add_candidates.py::test_add_candidates PASSED [ 83%]
> ga/test_basic_example_main_run.py::test_basic_example_main_run[0] PASSED [ 83%]
> ga/test_bulk_operators.py::test_bulk_operators[0] PASSED [ 83%]
> ga/test_chain_operators.py::test_chain_operators[0] PASSED [ 83%]
> ga/test_create_database.py::test_create_database PASSED [ 83%]
> ga/test_cutandsplicepairing.py::test_cutandsplicepairing[0] PASSED [ 83%]
> ga/test_database_logic.py::test_database_logic[0] PASSED [ 83%]
> ga/test_element_operators.py::test_element_operators[0] PASSED [ 83%]
> ga/test_film_operators.py::test_film_operators[0] PASSED [ 83%]
> ga/test_mutations.py::test_mutations[0] PASSED [ 83%]
> ga/test_particle_comparators.py::test_particle_comparators[0] PASSED [ 83%]
> ga/test_particle_operators.py::test_particle_operators[0] PASSED [ 83%]
> ga/test_slab_operators.py::test_cut_splice[0] PASSED [ 83%]
> ga/test_slab_operators.py::test_random_composition_mutation[0] PASSED [ 83%]
> ga/test_slab_operators.py::test_random_element_mutation[0] PASSED [ 83%]
> ga/test_slab_operators.py::test_neighborhood_element_mutation[0] PASSED [ 83%]
> ga/test_slab_operators.py::test_random_permutation[0] PASSED [ 83%]
> ga/test_standardcomparator.py::test_standardcomparator PASSED [ 84%]
> ga/test_utilities.py::test_utilities PASSED [ 84%]
> gui/test_run.py::test_nanotube SKIPPED (no display) [ 84%]
> gui/test_run.py::test_nanoparticle SKIPPED (no display) [ 84%]
> gui/test_run.py::test_color SKIPPED (no display) [ 84%]
> gui/test_run.py::test_settings SKIPPED (no display) [ 84%]
> gui/test_run.py::test_rotate SKIPPED (no display) [ 84%]
> gui/test_run.py::test_open_and_save SKIPPED (no display) [ 84%]
> gui/test_run.py::test_export_graphics[None] SKIPPED (no display) [ 84%]
> gui/test_run.py::test_export_graphics[output.png] SKIPPED (no display) [ 84%]
> gui/test_run.py::test_export_graphics[output.eps] SKIPPED (no display) [ 84%]
> gui/test_run.py::test_export_graphics[output.pov] SKIPPED (no display) [ 84%]
> gui/test_run.py::test_export_graphics[output.traj] SKIPPED (no display) [ 84%]
> gui/test_run.py::test_export_graphics[output.traj at 0] SKIPPED (no dis...) [ 84%]
> gui/test_run.py::test_fracocc SKIPPED (no display) [ 84%]
> gui/test_run.py::test_povray SKIPPED (no display) [ 84%]
> gui/test_run.py::test_select_atoms SKIPPED (no display) [ 84%]
> gui/test_run.py::test_modify_element SKIPPED (no display) [ 84%]
> gui/test_run.py::test_modify_tag SKIPPED (no display) [ 84%]
> gui/test_run.py::test_modify_magmom SKIPPED (no display) [ 84%]
> gui/test_run.py::test_repeat SKIPPED (no display) [ 85%]
> gui/test_run.py::test_surface SKIPPED (no display) [ 85%]
> gui/test_run.py::test_movie SKIPPED (no display) [ 85%]
> gui/test_run.py::test_reciprocal SKIPPED (no display) [ 85%]
> gui/test_run.py::test_bad_reciprocal SKIPPED (no display) [ 85%]
> gui/test_run.py::test_add_atoms SKIPPED (no display) [ 85%]
> gui/test_run.py::test_cell_editor SKIPPED (no display) [ 85%]
> gui/test_run.py::test_constrain SKIPPED (no display) [ 85%]
> gui/test_run.py::test_quickinfo[atoms0] SKIPPED (no display) [ 85%]
> gui/test_run.py::test_quickinfo[atoms1] SKIPPED (no display) [ 85%]
> gui/test_run.py::test_quickinfo[atoms2] SKIPPED (no display) [ 85%]
> gui/test_run.py::test_quickinfo[atoms3] SKIPPED (no display) [ 85%]
> gui/test_run.py::test_clipboard_copy SKIPPED (no display) [ 85%]
> gui/test_run.py::test_clipboard_cut_paste SKIPPED (no display) [ 85%]
> gui/test_run.py::test_clipboard_paste_onto_empty SKIPPED (no display) [ 85%]
> gui/test_run.py::test_clipboard_paste_onto_existing SKIPPED (no display) [ 85%]
> gui/test_run.py::test_clipboard_paste_invalid[] SKIPPED (no display) [ 85%]
> gui/test_run.py::test_clipboard_paste_invalid[invalid_atoms] SKIPPED [ 85%]
> gui/test_run.py::test_clipboard_paste_invalid[[1, 2, 3]] SKIPPED (no...) [ 85%]
> gui/test_run.py::test_callbacks SKIPPED (no display) [ 86%]
> lammpsdata/test_lammpsdata_read.py::test_lammpsdata_read PASSED [ 86%]
> md/test_CO2linear_Au111_langevin.py::test_CO2linear_Au111_langevin PASSED [ 86%]
> md/test_ce_curvature.py::test_curvature1 PASSED [ 86%]
> md/test_ce_curvature.py::test_curvature2 PASSED [ 86%]
> md/test_ce_logging.py::test_logging PASSED [ 86%]
> md/test_ce_potentiostat.py::test_potentiostat PASSED [ 86%]
> md/test_ce_potentiostat.py::test_potentiostat_no_fs PASSED [ 86%]
> md/test_fixrotation.py::test_fixrotation_asap SKIPPED (could not imp...) [ 86%]
> md/test_idealgas.py::test_idealgas PASSED [ 86%]
> md/test_langevin_switching.py::test_langevin_switching PASSED [ 86%]
> md/test_maxwellboltzmann.py::test_maxwellboltzmann PASSED [ 86%]
> md/test_md.py::test_md PASSED [ 86%]
> md/test_md_logger.py::test_optimizer[FIRE] PASSED [ 86%]
> md/test_md_logger.py::test_optimizer[BFGS] PASSED [ 86%]
> md/test_md_logger.py::test_md[cls_and_kwargs0] PASSED [ 86%]
> md/test_md_logger.py::test_md[cls_and_kwargs1] PASSED [ 86%]
> md/test_md_logger_interval.py::test_optimization_log_and_trajectory_length[FIRE] PASSED [ 86%]
> md/test_md_logger_interval.py::test_optimization_log_and_trajectory_length[BFGS] PASSED [ 86%]
> md/test_md_logger_interval.py::test_md_log_and_trajectory_length[VelocityVerlet-kwargs0-1] PASSED [ 86%]
> md/test_md_logger_interval.py::test_md_log_and_trajectory_length[VelocityVerlet-kwargs0-2] PASSED [ 87%]
> md/test_md_logger_interval.py::test_md_log_and_trajectory_length[Langevin-kwargs1-1] PASSED [ 87%]
> md/test_md_logger_interval.py::test_md_log_and_trajectory_length[Langevin-kwargs1-2] PASSED [ 87%]
> md/test_nvt_npt.py::test_nvtberendsen SKIPPED (could not import 'asa...) [ 87%]
> md/test_nvt_npt.py::test_nptberendsen SKIPPED (could not import 'asa...) [ 87%]
> md/test_nvt_npt.py::test_npt SKIPPED (could not import 'asap3': No m...) [ 87%]
> md/test_phonon_md_init.py::test_phonon_md_init SKIPPED (could not im...) [ 87%]
> md/test_velocity_distribution.py::test_stationary PASSED [ 87%]
> md/test_velocity_distribution.py::test_stationary_propagate PASSED [ 87%]
> md/test_velocity_distribution.py::test_zero_rotation PASSED [ 87%]
> md/test_verlet_thermostats_asap.py::test_verlet_thermostats_asap SKIPPED [ 87%]
> neb/test_COCu111.py::test_COCu111 PASSED [ 87%]
> neb/test_COCu111_2.py::test_COCu111_2 PASSED [ 87%]
> neb/test_autoneb.py::test_autoneb SKIPPED (could not import 'asap3':...) [ 87%]
> neb/test_dynamic_neb.py::test_dynamic_neb PASSED [ 87%]
> neb/test_idpp.py::test_idpp PASSED [ 87%]
> neb/test_interpolate_images.py::test_interpolate_images_default PASSED [ 87%]
> neb/test_interpolate_images.py::test_interpolate_images_fixed PASSED [ 87%]
> neb/test_interpolate_images.py::test_interpolate_images_scaled_coord PASSED [ 87%]
> neb/test_interpolate_images.py::test_interpolate_images_cell PASSED [ 87%]
> neb/test_interpolate_images.py::test_interpolate_images_cell_default_interpolate_cell_scaled_coord PASSED [ 88%]
> neb/test_neb_tr.py::test_neb_tr PASSED [ 88%]
> neb/test_precon_neb.py::test_neb_methods[aseneb-BFGS-None-None] PASSED [ 88%]
> neb/test_precon_neb.py::test_neb_methods[improvedtangent-BFGS-None-None] PASSED [ 88%]
> neb/test_precon_neb.py::test_neb_methods[spline-NEBOptimizer-None-ODE] PASSED [ 88%]
> neb/test_precon_neb.py::test_neb_methods[string-NEBOptimizer-Exp-ODE] PASSED [ 88%]
> neb/test_precon_neb.py::test_neb_optimizers[ODE] PASSED [ 88%]
> neb/test_precon_neb.py::test_neb_optimizers[static] PASSED [ 88%]
> neb/test_precon_neb.py::test_precon_initialisation PASSED [ 88%]
> neb/test_precon_neb.py::test_single_precon_initialisation PASSED [ 88%]
> neb/test_precon_neb.py::test_precon_assembly PASSED [ 88%]
> neb/test_precon_neb.py::test_spline_fit PASSED [ 88%]
> neb/test_precon_neb.py::test_integrate_forces PASSED [ 88%]
> neb/test_shared_calculator_neb.py::test_get_neb_method PASSED [ 88%]
> neb/test_shared_calculator_neb.py::TestNEB::test_deprecations PASSED [ 88%]
> neb/test_shared_calculator_neb.py::TestNEB::test_neb_default PASSED [ 88%]
> neb/test_shared_calculator_neb.py::TestNEB::test_raising_parallel_errors PASSED [ 88%]
> neb/test_shared_calculator_neb.py::TestNEB::test_no_shared_calc PASSED [ 88%]
> neb/test_shared_calculator_neb.py::TestNEB::test_init_checks PASSED [ 88%]
> neb/test_shared_calculator_neb.py::TestNEB::test_freeze_method PASSED [ 89%]
> neighbor/test_neighbor.py::test_supercell PASSED [ 89%]
> neighbor/test_neighbor.py::test_H2 PASSED [ 89%]
> neighbor/test_neighbor.py::test_H2_shape_and_type PASSED [ 89%]
> neighbor/test_neighbor.py::test_fcc PASSED [ 89%]
> neighbor/test_neighbor.py::test_empty_neighbor_list PASSED [ 89%]
> neighbor/test_neighbor.py::test_hexagonal_cell_and_large_cutoff PASSED [ 89%]
> neighbor/test_neighbor.py::test_small_cell_and_large_cutoff PASSED [ 89%]
> neighbor/test_neighbor_initialization.py::test_neighborlist_initialization PASSED [ 89%]
> neighbor/test_neighbor_kernel.py::test_neighbor_kernel PASSED [ 89%]
> optimize/test_bad_restart.py::test_bad_restart PASSED [ 89%]
> optimize/test_fire.py::test_fire PASSED [ 89%]
> optimize/test_minimahop.py::test_minimahop SKIPPED (could not import...) [ 89%]
> optimize/test_optimizers.py::test_optimize[MDMin] PASSED [ 89%]
> optimize/test_optimizers.py::test_optimize[FIRE] PASSED [ 89%]
> optimize/test_optimizers.py::test_optimize[LBFGS] PASSED [ 89%]
> optimize/test_optimizers.py::test_optimize[LBFGSLineSearch] PASSED [ 89%]
> optimize/test_optimizers.py::test_optimize[BFGSLineSearch] PASSED [ 89%]
> optimize/test_optimizers.py::test_optimize[BFGS] PASSED [ 89%]
> optimize/test_optimizers.py::test_optimize[GoodOldQuasiNewton] PASSED [ 89%]
> optimize/test_optimizers.py::test_optimize[GPMin] PASSED [ 90%]
> optimize/test_optimizers.py::test_optimize[SciPyFminCG] PASSED [ 90%]
> optimize/test_optimizers.py::test_optimize[SciPyFminBFGS] PASSED [ 90%]
> optimize/test_optimizers.py::test_optimize[PreconLBFGS] PASSED [ 90%]
> optimize/test_optimizers.py::test_optimize[PreconFIRE] PASSED [ 90%]
> optimize/test_optimizers.py::test_optimize[Berny] SKIPPED (could not...) [ 90%]
> optimize/test_optimizers.py::test_optimize[ODE12r] PASSED [ 90%]
> optimize/test_optimizers.py::test_optimize[PreconODE12r] PASSED [ 90%]
> optimize/test_replay.py::test_replay PASSED [ 90%]
> precon/test_amin.py::test_precon_amin PASSED [ 90%]
> precon/test_ff_and_precon_c60.py::test_opt_with_precon PASSED [ 90%]
> precon/test_lbfgs.py::test_preconlbfgs PASSED [ 90%]
> precon/test_precon_assembly.py::test_assembly_ref_atoms[None] PASSED [ 90%]
> precon/test_precon_assembly.py::test_assembly_ref_atoms[C1] PASSED [ 90%]
> precon/test_precon_assembly.py::test_assembly_ref_atoms[Exp] PASSED [ 90%]
> precon/test_precon_assembly.py::test_assembly_ref_atoms[Pfrommer] PASSED [ 90%]
> precon/test_precon_assembly.py::test_assembly_ref_atoms[FF] PASSED [ 90%]
> precon/test_precon_assembly.py::test_assembly_ref_atoms[Exp_FF] PASSED [ 90%]
> precon/test_precon_assembly.py::test_assembly_atoms[None] PASSED [ 90%]
> precon/test_precon_assembly.py::test_assembly_atoms[C1] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_atoms[Exp] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_atoms[Pfrommer] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_atoms[FF] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_atoms[Exp_FF] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_var_cell[None] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_var_cell[C1] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_var_cell[Exp] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_var_cell[Pfrommer] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_var_cell[FF] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_var_cell[Exp_FF] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_fixed_atoms[None] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_fixed_atoms[C1] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_fixed_atoms[Exp] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_fixed_atoms[Pfrommer] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_fixed_atoms[FF] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_fixed_atoms[Exp_FF] PASSED [ 91%]
> precon/test_precon_assembly.py::test_apply_atoms[None] PASSED [ 91%]
> precon/test_precon_assembly.py::test_apply_atoms[C1] PASSED [ 91%]
> precon/test_precon_assembly.py::test_apply_atoms[Exp] PASSED [ 91%]
> precon/test_precon_assembly.py::test_apply_atoms[Pfrommer] PASSED [ 92%]
> precon/test_precon_assembly.py::test_apply_atoms[FF] PASSED [ 92%]
> precon/test_precon_assembly.py::test_apply_atoms[Exp_FF] PASSED [ 92%]
> precon/test_precon_assembly.py::test_apply_fixed_atoms[None] PASSED [ 92%]
> precon/test_precon_assembly.py::test_apply_fixed_atoms[C1] PASSED [ 92%]
> precon/test_precon_assembly.py::test_apply_fixed_atoms[Exp] PASSED [ 92%]
> precon/test_precon_assembly.py::test_apply_fixed_atoms[Pfrommer] PASSED [ 92%]
> precon/test_precon_assembly.py::test_apply_fixed_atoms[FF] PASSED [ 92%]
> precon/test_precon_assembly.py::test_apply_fixed_atoms[Exp_FF] PASSED [ 92%]
> precon/test_smallcell.py::test_precon_warn PASSED [ 92%]
> precon/test_smallcell.py::test_precon_nowarn PASSED [ 92%]
> precon/test_unitcellfilter.py::test_precon PASSED [ 92%]
> spectrum/test_doscollection.py::TestDOSCollection::test_sequence[0] PASSED [ 92%]
> spectrum/test_doscollection.py::TestDOSCollection::test_sequence[1] PASSED [ 92%]
> spectrum/test_doscollection.py::TestDOSCollection::test_sequence[3] PASSED [ 92%]
> spectrum/test_doscollection.py::TestDOSCollection::test_plot[1] PASSED [ 92%]
> spectrum/test_doscollection.py::TestDOSCollection::test_plot[5] PASSED [ 92%]
> spectrum/test_doscollection.py::TestDOSCollection::test_plot[None] PASSED [ 92%]
> spectrum/test_doscollection.py::TestDOSCollection::test_slicing PASSED [ 92%]
> spectrum/test_doscollection.py::TestDOSCollection::test_collection_equality PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_equality_wrongtype[True] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_equality_wrongtype[1] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_equality_wrongtype[0.5] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_equality_wrongtype[string] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_equality_wrongtype[rawdos] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_addition PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_sample[options0] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_sample[options1] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_sample_grid[options0] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_sample_grid[options1] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_sample_empty PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_from_data[x0-weights0-bad_info0] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_from_data[x1-weights1-bad_info1] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_sum_all[collection_data0-collection_info0-expected0] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_sum_all[collection_data1-collection_info1-expected1] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_sum_all[collection_data2-collection_info2-expected2] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_sum_empty PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_total[collection_data0-collection_info0] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_total[collection_data1-collection_info1] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_total[collection_data2-collection_info2] PASSED [ 94%]
> spectrum/test_doscollection.py::TestDOSCollection::test_select[select_info0-select_query0-select_result0-select_not_result0-sum_by_result0] PASSED [ 94%]
> spectrum/test_doscollection.py::TestDOSCollection::test_select[select_info1-select_query1-select_result1-None-sum_by_result1] PASSED [ 94%]
> spectrum/test_doscollection.py::TestDOSCollection::test_select[select_info2-select_query2-None-select_not_result2-sum_by_result2] PASSED [ 94%]
> spectrum/test_doscollection.py::TestDOSCollection::test_select[select_info3-select_query3-select_result3-select_not_result3-sum_by_result3] PASSED [ 94%]
> spectrum/test_doscollection.py::TestRawDOSCollection::test_init PASSED [ 94%]
> spectrum/test_doscollection.py::TestGridDOSCollection::test_init_errors PASSED [ 94%]
> spectrum/test_doscollection.py::TestGridDOSCollection::test_select PASSED [ 94%]
> spectrum/test_doscollection.py::TestGridDOSCollection::test_sequence PASSED [ 94%]
> spectrum/test_doscollection.py::TestGridDOSCollection::test_slicing PASSED [ 94%]
> spectrum/test_doscollection.py::TestGridDOSCollection::test_from_data[x0-weights0-info0-None] PASSED [ 94%]
> spectrum/test_doscollection.py::TestGridDOSCollection::test_from_data[x1-weights1-info1-None] PASSED [ 94%]
> spectrum/test_doscollection.py::TestGridDOSCollection::test_from_data[x2-weights2-None-IndexError] PASSED [ 94%]
> spectrum/test_doscollection.py::TestGridDOSCollection::test_from_data[x3-weights3-None-IndexError] PASSED [ 94%]
> spectrum/test_doscollection.py::TestGridDOSCollection::test_from_data[x4-weights4-None-IndexError] PASSED [ 94%]
> spectrum/test_doscollection.py::TestGridDOSCollection::test_plot_no_resample PASSED [ 94%]
> spectrum/test_dosdata.py::TestDosData::test_dosdata_init_info[None-expected0] PASSED [ 94%]
> spectrum/test_dosdata.py::TestDosData::test_dosdata_init_info[info1-expected1] PASSED [ 94%]
> spectrum/test_dosdata.py::TestDosData::test_dosdata_init_info[info2-expected2] PASSED [ 94%]
> spectrum/test_dosdata.py::TestDosData::test_dosdata_init_info[notadict-TypeError] PASSED [ 94%]
> spectrum/test_dosdata.py::TestDosData::test_dosdata_init_info[False-TypeError] PASSED [ 95%]
> spectrum/test_dosdata.py::TestDosData::test_label_from_info[info0-] PASSED [ 95%]
> spectrum/test_dosdata.py::TestDosData::test_label_from_info[info1-key1: value1] PASSED [ 95%]
> spectrum/test_dosdata.py::TestDosData::test_label_from_info[info2-key1: value1; key2: value2] PASSED [ 95%]
> spectrum/test_dosdata.py::TestDosData::test_label_from_info[info3-xyz] PASSED [ 95%]
> spectrum/test_dosdata.py::TestDosData::test_label_from_info[info4-xyz] PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_init PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_access PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_copy PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_equality_wrongtype[True] PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_equality_wrongtype[1] PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_equality_wrongtype[0.5] PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_equality_wrongtype[string] PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_equality[data_10-data_20-True] PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_equality[data_11-data_21-False] PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_equality[data_12-data_22-False] PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_equality[data_13-data_23-False] PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_equality[data_14-data_24-False] PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_equality[data_15-data_25-False] PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_addition PASSED [ 96%]
> spectrum/test_dosdata.py::TestRawDosData::test_sampling[data0-args0-result0] PASSED [ 96%]
> spectrum/test_dosdata.py::TestRawDosData::test_sampling[data1-args1-result1] PASSED [ 96%]
> spectrum/test_dosdata.py::TestRawDosData::test_sampling[data2-args2-result2] PASSED [ 96%]
> spectrum/test_dosdata.py::TestRawDosData::test_sampling[data3-args3-result3] PASSED [ 96%]
> spectrum/test_dosdata.py::TestRawDosData::test_sampling[data4-args4-result4] PASSED [ 96%]
> spectrum/test_dosdata.py::TestRawDosData::test_sampling_error PASSED [ 96%]
> spectrum/test_dosdata.py::TestRawDosData::test_sample_grid PASSED [ 96%]
> spectrum/test_dosdata.py::TestRawDosData::test_plot[1] PASSED [ 96%]
> spectrum/test_dosdata.py::TestRawDosData::test_plot[5] PASSED [ 96%]
> spectrum/test_dosdata.py::TestRawDosData::test_plot[None] PASSED [ 96%]
> spectrum/test_dosdata.py::TestRawDosData::test_plot_deltas[1] PASSED [ 96%]
> spectrum/test_dosdata.py::TestRawDosData::test_plot_deltas[5] PASSED [ 96%]
> spectrum/test_dosdata.py::TestRawDosData::test_plot_deltas[None] PASSED [ 96%]
> spectrum/test_dosdata.py::TestGridDosData::test_init PASSED [ 96%]
> spectrum/test_dosdata.py::TestGridDosData::test_access PASSED [ 96%]
> spectrum/test_dosdata.py::TestGridDosData::test_copy PASSED [ 96%]
> spectrum/test_dosdata.py::TestGridDosData::test_addition PASSED [ 96%]
> spectrum/test_dosdata.py::TestGridDosData::test_check_spacing PASSED [ 96%]
> spectrum/test_dosdata.py::TestGridDosData::test_resampling_consistency PASSED [ 96%]
> spectrum/test_dosdata.py::TestGridDosData::test_plot[1] PASSED [ 97%]
> spectrum/test_dosdata.py::TestGridDosData::test_plot[5] PASSED [ 97%]
> spectrum/test_dosdata.py::TestGridDosData::test_plot[None] PASSED [ 97%]
> spectrum/test_dosdata.py::TestGridDosData::test_plot_broad_dos PASSED [ 97%]
> spectrum/test_dosdata.py::TestGridDosData::test_smearing_args_interpreter[inputs0-expected0] PASSED [ 97%]
> spectrum/test_dosdata.py::TestGridDosData::test_smearing_args_interpreter[inputs1-expected1] PASSED [ 97%]
> spectrum/test_dosdata.py::TestGridDosData::test_smearing_args_interpreter[inputs2-expected2] PASSED [ 97%]
> spectrum/test_dosdata.py::TestGridDosData::test_smearing_args_interpreter[inputs3-expected3] PASSED [ 97%]
> spectrum/test_dosdata.py::TestMultiDosData::test_addition PASSED [ 97%]
> standardization/test_properties.py::test_calc_properties PASSED [ 97%]
> transport/test_transport_calculator.py::test_transport_calculator PASSED [ 97%]
> vibrations/test_albrecht.py::test_one_state PASSED [ 97%]
> vibrations/test_albrecht.py::test_all_states PASSED [ 97%]
> vibrations/test_albrecht.py::test_multiples PASSED [ 97%]
> vibrations/test_albrecht.py::test_summary PASSED [ 97%]
> vibrations/test_bond_polarizability_raman.py::test_bulk PASSED [ 97%]
> vibrations/test_bond_polarizability_raman.py::test_bulk_kpts PASSED [ 97%]
> vibrations/test_bond_polarizability_raman.py::test_c3 PASSED [ 97%]
> vibrations/test_combine.py::test_combine PASSED [ 97%]
> vibrations/test_folding.py::test_folding PASSED [ 98%]
> vibrations/test_franck_condon.py::test_franck_condon PASSED [ 98%]
> vibrations/test_franck_condon.py::test_ch4_all PASSED [ 98%]
> vibrations/test_franck_condon.py::test_ch4_minfreq PASSED [ 98%]
> vibrations/test_pickle2json.py::test_pickle2json PASSED [ 98%]
> vibrations/test_placzek.py::test_summary PASSED [ 98%]
> vibrations/test_placzek.py::test_names PASSED [ 98%]
> vibrations/test_placzek.py::test_overlap PASSED [ 98%]
> vibrations/test_placzek.py::test_compare_placzek_implementation_intensities PASSED [ 98%]
> vibrations/test_profeta_albrecht.py::test_compare_placzek_albrecht_intensities PASSED [ 98%]
> vibrations/test_vib.py::TestHarmonicVibrations::test_harmonic_vibrations PASSED [ 98%]
> vibrations/test_vib.py::TestHarmonicVibrations::test_consistency_with_vibrationsdata PASSED [ 98%]
> vibrations/test_vib.py::TestHarmonicVibrations::test_json_manipulation PASSED [ 98%]
> vibrations/test_vib.py::TestHarmonicVibrations::test_vibrations_methods PASSED [ 98%]
> vibrations/test_vib.py::TestHarmonicVibrations::test_vibrations_restart_dir PASSED [ 98%]
> vibrations/test_vib.py::TestVibrationsDataStaticMethods::test_indices_from_mask[mask0-expected_indices0] PASSED [ 98%]
> vibrations/test_vib.py::TestVibrationsDataStaticMethods::test_indices_from_mask[mask1-expected_indices1] PASSED [ 98%]
> vibrations/test_vib.py::TestVibrationsDataStaticMethods::test_indices_from_mask[mask2-expected_indices2] PASSED [ 98%]
> vibrations/test_vib.py::TestVibrationsDataStaticMethods::test_indices_from_mask[mask3-expected_indices3] PASSED [ 98%]
> vibrations/test_vib.py::TestVibrationsDataStaticMethods::test_indices_from_mask[mask4-expected_indices4] PASSED [ 98%]
> vibrations/test_vib.py::TestVibrationsDataStaticMethods::test_indices_from_mask[mask5-expected_indices5] PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsDataStaticMethods::test_tabulate_energies PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsDataStaticMethods::test_get_jmol_images[kwargs0-expected0] PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_init PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_energies_and_modes PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_imaginary_energies PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_zero_mass PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_new_mass PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_fixed_atoms PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_dos PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_pdos PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_todict PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_dict_roundtrip PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_dict_indices[indices0-expected_mask0] PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_dict_indices[None-expected_mask1] PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_jmol_roundtrip PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_bad_hessian PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_bad_hessian2d PASSED [ 99%]
> vibrations/test_vib.py::TestSlab::test_vibration_on_surface PASSED [ 99%]
> vibrations/test_vibrations_example.py::test_vibrations_example PASSED [100%]
>
> =================================== FAILURES ===================================
> _______________________________ test_units[2002] _______________________________
>
> version = '2002'
>
> @pytest.mark.parametrize('version', sorted(codata_scipy_versions))
> def test_units(version):
> name_map = {'_c': 'speed of light in vacuum',
> '_mu0': 'mag. const.',
> '_Grav': 'Newtonian constant of gravitation',
> '_hplanck': 'Planck constant',
> '_e': 'elementary charge',
> '_me': 'electron mass',
> '_mp': 'proton mass',
> '_Nav': 'Avogadro constant',
> '_k': 'Boltzmann constant',
> '_amu': 'atomic mass unit-kilogram relationship'}
>
> scipy_CODATA = getattr(scipy.constants.codata,
> f'_physical_constants_{version}', None)
> if version == '2018' and scipy_CODATA is None:
> pytest.skip('No CODATA for 2018 with this scipy')
>
> > assert scipy_CODATA is not None
> E assert None is not None
>
> /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_ase/build/ase/test/test_units.py:35: AssertionError
> --------------------------- Captured stdout teardown ---------------------------
> Global seed for "test/test_units.py:test_units" was: 10852
> _______________________________ test_units[2006] _______________________________
>
> version = '2006'
>
> @pytest.mark.parametrize('version', sorted(codata_scipy_versions))
> def test_units(version):
> name_map = {'_c': 'speed of light in vacuum',
> '_mu0': 'mag. const.',
> '_Grav': 'Newtonian constant of gravitation',
> '_hplanck': 'Planck constant',
> '_e': 'elementary charge',
> '_me': 'electron mass',
> '_mp': 'proton mass',
> '_Nav': 'Avogadro constant',
> '_k': 'Boltzmann constant',
> '_amu': 'atomic mass unit-kilogram relationship'}
>
> scipy_CODATA = getattr(scipy.constants.codata,
> f'_physical_constants_{version}', None)
> if version == '2018' and scipy_CODATA is None:
> pytest.skip('No CODATA for 2018 with this scipy')
>
> > assert scipy_CODATA is not None
> E assert None is not None
>
> /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_ase/build/ase/test/test_units.py:35: AssertionError
> --------------------------- Captured stdout teardown ---------------------------
> Global seed for "test/test_units.py:test_units" was: 10852
> _______________________________ test_units[2010] _______________________________
>
> version = '2010'
>
> @pytest.mark.parametrize('version', sorted(codata_scipy_versions))
> def test_units(version):
> name_map = {'_c': 'speed of light in vacuum',
> '_mu0': 'mag. const.',
> '_Grav': 'Newtonian constant of gravitation',
> '_hplanck': 'Planck constant',
> '_e': 'elementary charge',
> '_me': 'electron mass',
> '_mp': 'proton mass',
> '_Nav': 'Avogadro constant',
> '_k': 'Boltzmann constant',
> '_amu': 'atomic mass unit-kilogram relationship'}
>
> scipy_CODATA = getattr(scipy.constants.codata,
> f'_physical_constants_{version}', None)
> if version == '2018' and scipy_CODATA is None:
> pytest.skip('No CODATA for 2018 with this scipy')
>
> > assert scipy_CODATA is not None
> E assert None is not None
>
> /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_ase/build/ase/test/test_units.py:35: AssertionError
> --------------------------- Captured stdout teardown ---------------------------
> Global seed for "test/test_units.py:test_units" was: 10852
> _______________________________ test_units[2014] _______________________________
>
> version = '2014'
>
> @pytest.mark.parametrize('version', sorted(codata_scipy_versions))
> def test_units(version):
> name_map = {'_c': 'speed of light in vacuum',
> '_mu0': 'mag. const.',
> '_Grav': 'Newtonian constant of gravitation',
> '_hplanck': 'Planck constant',
> '_e': 'elementary charge',
> '_me': 'electron mass',
> '_mp': 'proton mass',
> '_Nav': 'Avogadro constant',
> '_k': 'Boltzmann constant',
> '_amu': 'atomic mass unit-kilogram relationship'}
>
> scipy_CODATA = getattr(scipy.constants.codata,
> f'_physical_constants_{version}', None)
> if version == '2018' and scipy_CODATA is None:
> pytest.skip('No CODATA for 2018 with this scipy')
>
> > assert scipy_CODATA is not None
> E assert None is not None
>
> /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_ase/build/ase/test/test_units.py:35: AssertionError
> --------------------------- Captured stdout teardown ---------------------------
> Global seed for "test/test_units.py:test_units" was: 10852
> =============================== warnings summary ===============================
> <frozen importlib._bootstrap>:228
> <frozen importlib._bootstrap>:228: RuntimeWarning: numpy.ndarray size changed, may indicate binary incompatibility. Expected 16 from C header, got 88 from PyObject
>
> calculator/abinit/test_abinit_cmdline.py::test_abinit_cmdline
> /usr/lib/python3/dist-packages/_pytest/logging.py:687: ResourceWarning: unclosed file <_io.FileIO name='/dev/null' mode='wb' closefd=True>
> with catching_logs(
>
> forcefields/test_rattle_linear.py::test_rattle_linear
> /usr/lib/python3/dist-packages/numpy/core/numeric.py:2337: ResourceWarning: unclosed file <_io.FileIO name='/dev/null' mode='wb' closefd=True>
> def within_tol(x, y, atol, rtol):
>
> forcefields/test_rattle_linear.py::test_rattle_linear
> /usr/lib/python3/dist-packages/numpy/core/fromnumeric.py:70: ResourceWarning: unclosed file <_io.TextIOWrapper name='/dev/null' mode='w' encoding='UTF-8'>
> passkwargs = {k: v for k, v in kwargs.items()
>
> -- Docs: https://docs.pytest.org/en/stable/warnings.html
> =========================== short test summary info ============================
> FAILED test_units.py::test_units[2002] - assert None is not None
> FAILED test_units.py::test_units[2006] - assert None is not None
> FAILED test_units.py::test_units[2010] - assert None is not None
> FAILED test_units.py::test_units[2014] - assert None is not None
> = 4 failed, 1652 passed, 299 skipped, 3 xfailed, 1 xpassed, 4 warnings in 298.18s (0:04:58) =
> E: pybuild pybuild:369: test: plugin custom failed with: exit code=1: cd ase/test; python3.9 -m ase test
> I: pybuild base:239: cd ase/test; python3.10 -m ase test
> About to run pytest with these parameters:
> -v
> ============================= test session starts ==============================
> platform linux -- Python 3.10.5, pytest-6.2.5, py-1.10.0, pluggy-1.0.0 -- /usr/bin/python3.10
>
> Libraries
> =========
>
> ase-3.22.1 /<<PKGBUILDDIR>>/.pybuild/cpython3_3.10_ase/build/ase
> numpy-1.21.5 /usr/lib/python3/dist-packages/numpy
> scipy-1.8.1 /usr/lib/python3/dist-packages/scipy
> matplotlib-3.5.2 /usr/lib/python3/dist-packages/matplotlib
> spglib not installed
> ase_ext not installed
> flask not installed
> psycopg2 not installed
> pyamg not installed
>
>
> Calculators
> ===========
> Config: No configuration file specified
> Datafiles: ase-datafiles package not installed
>
> [ ] abinit not installed
> [ ] aims not installed
> [ ] asap not installed
> [ ] castep not installed
> [ ] cp2k not installed
> [ ] dftb not installed
> [ ] dftd3 not installed
> [ ] elk not installed
> [ ] espresso not installed
> [ ] exciting not installed
> [ ] gpaw not installed
> [ ] gromacs not installed
> [ ] lammpslib not installed
> [ ] lammpsrun not installed
> [ ] nwchem not installed
> [ ] octopus not installed
> [ ] openmx not installed
> [ ] siesta not installed
> [ ] vasp not installed
>
> * Use --calculators option to select calculators.
>
> * See "ase test --help-calculators" on how to configure calculators.
>
> * This listing only includes external calculators known by the test
> system. Others are "configured" by setting an environment variable
> like "ASE_xxx_COMMAND" in order to allow tests to run. Please see
> the documentation of that individual calculator.
>
>
> rootdir: /<<PKGBUILDDIR>>/.pybuild/cpython3_3.10_ase/build/ase/test, configfile: pytest.ini
> plugins: mock-3.7.0
> collecting ... collected 1958 items / 1 skipped / 1957 selected
>
> test_analysis.py::test_analysis PASSED [ 0%]
> test_bader.py::test_bader PASSED [ 0%]
> test_bandgap.py::test_bandgap PASSED [ 0%]
> test_bandpath_kpts_axis.py::test_bandpath_kpts_axis PASSED [ 0%]
> test_basin.py::test_basin PASSED [ 0%]
> test_calc_outputs_big.py::test_properties_big PASSED [ 0%]
> test_calc_properties.py::test_print_props[natoms] PASSED [ 0%]
> test_calc_properties.py::test_print_props[energy] PASSED [ 0%]
> test_calc_properties.py::test_print_props[energies] PASSED [ 0%]
> test_calc_properties.py::test_print_props[free_energy] PASSED [ 0%]
> test_calc_properties.py::test_print_props[forces] PASSED [ 0%]
> test_calc_properties.py::test_print_props[stress] PASSED [ 0%]
> test_calc_properties.py::test_print_props[stresses] PASSED [ 0%]
> test_calc_properties.py::test_print_props[nbands] PASSED [ 0%]
> test_calc_properties.py::test_print_props[nkpts] PASSED [ 0%]
> test_calc_properties.py::test_print_props[nspins] PASSED [ 0%]
> test_calc_properties.py::test_print_props[fermi_level] PASSED [ 0%]
> test_calc_properties.py::test_print_props[kpoint_weights] PASSED [ 0%]
> test_calc_properties.py::test_print_props[ibz_kpoints] PASSED [ 0%]
> test_calc_properties.py::test_print_props[eigenvalues] PASSED [ 1%]
> test_calc_properties.py::test_print_props[occupations] PASSED [ 1%]
> test_calc_properties.py::test_props PASSED [ 1%]
> test_calc_properties.py::test_props_set_twice PASSED [ 1%]
> test_calc_properties.py::test_props_set_consistent PASSED [ 1%]
> test_calc_properties.py::test_props_set_inconsistent PASSED [ 1%]
> test_calc_properties.py::test_array_badvalue[val0] PASSED [ 1%]
> test_calc_properties.py::test_array_badvalue[val1] PASSED [ 1%]
> test_calc_properties.py::test_array_badtype[5] PASSED [ 1%]
> test_calc_properties.py::test_array_good[val0] PASSED [ 1%]
> test_calc_properties.py::test_array_good[val1] PASSED [ 1%]
> test_calc_properties.py::test_array_good[val2] PASSED [ 1%]
> test_calc_properties.py::test_float_badtype[val0] PASSED [ 1%]
> test_calc_properties.py::test_float_badtype[val1] PASSED [ 1%]
> test_calc_properties.py::test_float_badtype[val2] PASSED [ 1%]
> test_calc_properties.py::test_float_badtype[val3] PASSED [ 1%]
> test_calc_properties.py::test_float_badtype[None] PASSED [ 1%]
> test_calc_properties.py::test_float_badvalue[hello] PASSED [ 1%]
> test_calc_properties.py::test_float_good[4.0] PASSED [ 1%]
> test_calc_properties.py::test_float_good[42] PASSED [ 1%]
> test_calc_properties.py::test_float_good[nan] PASSED [ 2%]
> test_calc_properties.py::test_float_good[42.0] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[None-None-1-1] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[None-None-1-1.0] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[None-None-1.0-1] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[None-None-1.0-1.0] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[None-0-1-1] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[None-0-1-1.0] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[None-0-1.0-1] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[None-0-1.0-1.0] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[None-1e-08-1-1] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[None-1e-08-1-1.0] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[None-1e-08-1.0-1] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[None-1e-08-1.0-1.0] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[0-None-1-1] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[0-None-1-1.0] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[0-None-1.0-1] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[0-None-1.0-1.0] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[0-0-1-1] PASSED [ 2%]
> test_calculator_equal.py::test_single_value[0-0-1-1.0] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[0-0-1.0-1] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[0-0-1.0-1.0] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[0-1e-08-1-1] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[0-1e-08-1-1.0] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[0-1e-08-1.0-1] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[0-1e-08-1.0-1.0] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[1e-08-None-1-1] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[1e-08-None-1-1.0] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[1e-08-None-1.0-1] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[1e-08-None-1.0-1.0] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[1e-08-0-1-1] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[1e-08-0-1-1.0] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[1e-08-0-1.0-1] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[1e-08-0-1.0-1.0] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[1e-08-1e-08-1-1] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[1e-08-1e-08-1-1.0] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[1e-08-1e-08-1.0-1] PASSED [ 3%]
> test_calculator_equal.py::test_single_value[1e-08-1e-08-1.0-1.0] PASSED [ 3%]
> test_calculator_equal.py::test_array_equal[None-None-b0-a0] PASSED [ 3%]
> test_calculator_equal.py::test_array_equal[None-None-b0-a1] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b0-a2] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b0-a3] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b1-a0] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b1-a1] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b1-a2] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b1-a3] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b2-a0] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b2-a1] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b2-a2] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b2-a3] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b3-a0] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b3-a1] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b3-a2] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-None-b3-a3] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-0-b0-a0] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-0-b0-a1] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-0-b0-a2] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-0-b0-a3] PASSED [ 4%]
> test_calculator_equal.py::test_array_equal[None-0-b1-a0] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-0-b1-a1] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-0-b1-a2] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-0-b1-a3] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-0-b2-a0] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-0-b2-a1] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-0-b2-a2] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-0-b2-a3] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-0-b3-a0] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-0-b3-a1] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-0-b3-a2] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-0-b3-a3] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b0-a0] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b0-a1] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b0-a2] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b0-a3] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b1-a0] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b1-a1] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b1-a2] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b1-a3] PASSED [ 5%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b2-a0] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b2-a1] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b2-a2] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b2-a3] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b3-a0] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b3-a1] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b3-a2] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[None-1e-08-b3-a3] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[0-None-b0-a0] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[0-None-b0-a1] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[0-None-b0-a2] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[0-None-b0-a3] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[0-None-b1-a0] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[0-None-b1-a1] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[0-None-b1-a2] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[0-None-b1-a3] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[0-None-b2-a0] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[0-None-b2-a1] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[0-None-b2-a2] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[0-None-b2-a3] PASSED [ 6%]
> test_calculator_equal.py::test_array_equal[0-None-b3-a0] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-None-b3-a1] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-None-b3-a2] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-None-b3-a3] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b0-a0] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b0-a1] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b0-a2] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b0-a3] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b1-a0] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b1-a1] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b1-a2] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b1-a3] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b2-a0] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b2-a1] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b2-a2] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b2-a3] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b3-a0] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b3-a1] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b3-a2] PASSED [ 7%]
> test_calculator_equal.py::test_array_equal[0-0-b3-a3] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b0-a0] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b0-a1] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b0-a2] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b0-a3] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b1-a0] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b1-a1] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b1-a2] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b1-a3] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b2-a0] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b2-a1] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b2-a2] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b2-a3] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b3-a0] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b3-a1] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b3-a2] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[0-1e-08-b3-a3] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b0-a0] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b0-a1] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b0-a2] PASSED [ 8%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b0-a3] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b1-a0] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b1-a1] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b1-a2] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b1-a3] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b2-a0] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b2-a1] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b2-a2] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b2-a3] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b3-a0] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b3-a1] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b3-a2] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-None-b3-a3] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b0-a0] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b0-a1] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b0-a2] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b0-a3] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b1-a0] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b1-a1] PASSED [ 9%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b1-a2] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b1-a3] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b2-a0] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b2-a1] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b2-a2] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b2-a3] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b3-a0] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b3-a1] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b3-a2] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-0-b3-a3] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b0-a0] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b0-a1] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b0-a2] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b0-a3] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b1-a0] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b1-a1] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b1-a2] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b1-a3] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b2-a0] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b2-a1] PASSED [ 10%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b2-a2] PASSED [ 11%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b2-a3] PASSED [ 11%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b3-a0] PASSED [ 11%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b3-a1] PASSED [ 11%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b3-a2] PASSED [ 11%]
> test_calculator_equal.py::test_array_equal[1e-08-1e-08-b3-a3] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[None-2e-08-b0-a0] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[None-2e-08-b0-a1] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[None-2e-08-b1-a0] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[None-2e-08-b1-a1] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[0-2e-08-b0-a0] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[0-2e-08-b0-a1] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[0-2e-08-b1-a0] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[0-2e-08-b1-a1] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[1e-08-None-b0-a0] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[1e-08-None-b0-a1] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[1e-08-None-b1-a0] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[1e-08-None-b1-a1] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[1e-08-0-b0-a0] PASSED [ 11%]
> test_calculator_equal.py::test_array_almost_equal[1e-08-0-b0-a1] PASSED [ 12%]
> test_calculator_equal.py::test_array_almost_equal[1e-08-0-b1-a0] PASSED [ 12%]
> test_calculator_equal.py::test_array_almost_equal[1e-08-0-b1-a1] PASSED [ 12%]
> test_calculator_equal.py::test_array_almost_equal[5e-09-1e-08-b0-a0] PASSED [ 12%]
> test_calculator_equal.py::test_array_almost_equal[5e-09-1e-08-b0-a1] PASSED [ 12%]
> test_calculator_equal.py::test_array_almost_equal[5e-09-1e-08-b1-a0] PASSED [ 12%]
> test_calculator_equal.py::test_array_almost_equal[5e-09-1e-08-b1-a1] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[None-None-b0-a0] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[None-None-b0-a1] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[None-None-b1-a0] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[None-None-b1-a1] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[None-0-b0-a0] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[None-0-b0-a1] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[None-0-b1-a0] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[None-0-b1-a1] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[None-1e-08-b0-a0] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[None-1e-08-b0-a1] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[None-1e-08-b1-a0] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[None-1e-08-b1-a1] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[0-None-b0-a0] PASSED [ 12%]
> test_calculator_equal.py::test_array_not_equal[0-None-b0-a1] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[0-None-b1-a0] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[0-None-b1-a1] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[0-0-b0-a0] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[0-0-b0-a1] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[0-0-b1-a0] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[0-0-b1-a1] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[0-1e-08-b0-a0] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[0-1e-08-b0-a1] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[0-1e-08-b1-a0] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[0-1e-08-b1-a1] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[1e-08-None-b0-a0] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[1e-08-None-b0-a1] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[1e-08-None-b1-a0] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[1e-08-None-b1-a1] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[1e-08-0-b0-a0] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[1e-08-0-b0-a1] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[1e-08-0-b1-a0] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[1e-08-0-b1-a1] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[1e-08-1e-08-b0-a0] PASSED [ 13%]
> test_calculator_equal.py::test_array_not_equal[1e-08-1e-08-b0-a1] PASSED [ 14%]
> test_calculator_equal.py::test_array_not_equal[1e-08-1e-08-b1-a0] PASSED [ 14%]
> test_calculator_equal.py::test_array_not_equal[1e-08-1e-08-b1-a1] PASSED [ 14%]
> test_calculator_label.py::test_calculator_label PASSED [ 14%]
> test_checkpoint.py::test_sqlite PASSED [ 14%]
> test_checkpoint.py::test_new_style_interface PASSED [ 14%]
> test_cluster.py::test_icosa[1] PASSED [ 14%]
> test_cluster.py::test_icosa[2] PASSED [ 14%]
> test_cluster.py::test_icosa[3] PASSED [ 14%]
> test_cluster.py::test_icosa[4] PASSED [ 14%]
> test_cluster.py::test_icosa[5] PASSED [ 14%]
> test_cluster.py::test_icosa[6] PASSED [ 14%]
> test_cluster.py::test_regular_octahedron[1] PASSED [ 14%]
> test_cluster.py::test_regular_octahedron[2] PASSED [ 14%]
> test_cluster.py::test_regular_octahedron[3] PASSED [ 14%]
> test_cluster.py::test_regular_octahedron[4] PASSED [ 14%]
> test_cluster.py::test_regular_octahedron[5] PASSED [ 14%]
> test_cluster.py::test_regular_octahedron[6] PASSED [ 14%]
> test_cluster.py::test_regular_octahedron[7] PASSED [ 14%]
> test_cluster.py::test_cuboctahedron[1] PASSED [ 15%]
> test_cluster.py::test_cuboctahedron[2] PASSED [ 15%]
> test_cluster.py::test_cuboctahedron[3] PASSED [ 15%]
> test_cluster.py::test_cuboctahedron[4] PASSED [ 15%]
> test_cluster.py::test_cuboctahedron[5] PASSED [ 15%]
> test_cluster.py::test_cuboctahedron[6] PASSED [ 15%]
> test_cluster.py::test_decahedron PASSED [ 15%]
> test_cluster.py::test_smallest_decahedron PASSED [ 15%]
> test_cluster.py::test_centering[cluster0] PASSED [ 15%]
> test_cluster.py::test_centering[cluster1] PASSED [ 15%]
> test_cluster.py::test_centering[cluster2] PASSED [ 15%]
> test_cutoffs.py::test_cutoffs PASSED [ 15%]
> test_diffusion_coefficient.py::test_atom PASSED [ 15%]
> test_diffusion_coefficient.py::test_co_molecule PASSED [ 15%]
> test_dimensionality.py::test_mx2[TSA] PASSED [ 15%]
> test_dimensionality.py::test_mx2[RDA] PASSED [ 15%]
> test_dimensionality.py::test_fcc[TSA] PASSED [ 15%]
> test_dimensionality.py::test_fcc[RDA] PASSED [ 15%]
> test_dimensionality.py::test_isolation_0D[None] PASSED [ 15%]
> test_dimensionality.py::test_isolation_0D[1.1] PASSED [ 15%]
> test_dimensionality.py::test_isolation_1D PASSED [ 16%]
> test_dimensionality.py::test_isolation_2D PASSED [ 16%]
> test_dimensionality.py::test_isolation_3D PASSED [ 16%]
> test_dimer.py::test_dimer PASSED [ 16%]
> test_dimer_method.py::test_dimer_method PASSED [ 16%]
> test_distance.py::test_distance PASSED [ 16%]
> test_distmom.py::test_distmom PASSED [ 16%]
> test_doctests.py::test_doctest[ase.atoms] PASSED [ 16%]
> test_doctests.py::test_doctest[ase.build.tools] PASSED [ 16%]
> test_doctests.py::test_doctest[ase.cell] PASSED [ 16%]
> test_doctests.py::test_doctest[ase.collections.collection] PASSED [ 16%]
> test_doctests.py::test_doctest[ase.dft.kpoints] PASSED [ 16%]
> test_doctests.py::test_doctest[ase.eos] PASSED [ 16%]
> test_doctests.py::test_doctest[ase.formula] PASSED [ 16%]
> test_doctests.py::test_doctest[ase.geometry.cell] PASSED [ 16%]
> test_doctests.py::test_doctest[ase.geometry.geometry] PASSED [ 16%]
> test_doctests.py::test_doctest[ase.io.ulm] PASSED [ 16%]
> test_doctests.py::test_doctest[ase.lattice] PASSED [ 16%]
> test_doctests.py::test_doctest[ase.phasediagram] PASSED [ 16%]
> test_doctests.py::test_doctest[ase.spacegroup.spacegroup] PASSED [ 17%]
> test_doctests.py::test_doctest[ase.spacegroup.xtal] PASSED [ 17%]
> test_doctests.py::test_doctest[ase.symbols] PASSED [ 17%]
> test_dos.py::test_dos PASSED [ 17%]
> test_eam.py::test_eam PASSED [ 17%]
> test_eam_run.py::test_eam_run PASSED [ 17%]
> test_eos.py::test_eos PASSED [ 17%]
> test_example.py::test_example PASSED [ 17%]
> test_external_viewer.py::test_view_ase PASSED [ 17%]
> test_external_viewer.py::test_view_ase_via_cli PASSED [ 17%]
> test_external_viewer.py::test_bad_viewer PASSED [ 17%]
> test_external_viewer.py::test_py_viewer_mock PASSED [ 17%]
> test_external_viewer.py::test_cli_viewer_tempfile[viewer0] PASSED [ 17%]
> test_external_viewer.py::test_cli_viewer_tempfile[viewer1] PASSED [ 17%]
> test_external_viewer.py::test_cli_viewer_tempfile[viewer2] PASSED [ 17%]
> test_external_viewer.py::test_cli_viewer_tempfile[viewer3] PASSED [ 17%]
> test_external_viewer.py::test_cli_viewer_tempfile[viewer4] PASSED [ 17%]
> test_external_viewer.py::test_cli_viewer_tempfile[viewer5] PASSED [ 17%]
> test_external_viewer.py::test_cli_viewer_blocking PASSED [ 17%]
> test_external_viewer.py::test_cli_viewer PASSED [ 17%]
> test_filecache.py::test_basic PASSED [ 18%]
> test_filecache.py::test_cache[dct0] PASSED [ 18%]
> test_filecache.py::test_cache[dct1] PASSED [ 18%]
> test_filecache.py::test_combine PASSED [ 18%]
> test_filecache.py::test_split PASSED [ 18%]
> test_filecache.py::test_lock PASSED [ 18%]
> test_filecache.py::test_already_locked PASSED [ 18%]
> test_filecache.py::test_no_overwrite_combine PASSED [ 18%]
> test_forcecurve.py::test_forcecurve PASSED [ 18%]
> test_formula.py::test_formula_things PASSED [ 18%]
> test_formula.py::test_atoms_formula_things PASSED [ 18%]
> test_formula.py::test_h0c1 PASSED [ 18%]
> test_formula.py::test_formula PASSED [ 18%]
> test_formula.py::test_convert PASSED [ 18%]
> test_formula.py::test_formulas[H2O] PASSED [ 18%]
> test_formula.py::test_formulas[10H2O] PASSED [ 18%]
> test_formula.py::test_formulas[2(CuO2(H2O)2)10] PASSED [ 18%]
> test_formula.py::test_formulas[Cu20+H2] PASSED [ 18%]
> test_formula.py::test_formulas[HHHHHHHHHHHHHHH] PASSED [ 18%]
> test_formula.py::test_formulas[AuBC2] PASSED [ 18%]
> test_formula.py::test_formulas[] PASSED [ 19%]
> test_geometry.py::test_geometry PASSED [ 19%]
> test_geometry_derivatives.py::test_atoms_angle PASSED [ 19%]
> test_hcp.py::test_hcp PASSED [ 19%]
> test_imports.py::test_imports PASSED [ 19%]
> test_isotopes.py::test_isotopes PASSED [ 19%]
> test_issue276.py::test_issue276 PASSED [ 19%]
> test_kpts.py::test_kpts PASSED [ 19%]
> test_kpts2kpts.py::test_kpts2kpts[lat0] PASSED [ 19%]
> test_kpts2kpts.py::test_kpts2kpts[lat1] PASSED [ 19%]
> test_kpts2kpts.py::test_kpts2kpts[lat2] PASSED [ 19%]
> test_kpts2kpts.py::test_kpts2kpts[lat3] PASSED [ 19%]
> test_kpts2kpts.py::test_kpts2kpts[lat4] PASSED [ 19%]
> test_kpts2kpts.py::test_kpts2kpts[lat5] PASSED [ 19%]
> test_kpts2kpts.py::test_kpts2kpts[lat6] PASSED [ 19%]
> test_kpts2kpts.py::test_kpts2kpts[lat7] PASSED [ 19%]
> test_kpts2kpts.py::test_kpts2kpts[lat8] PASSED [ 19%]
> test_kpts2kpts.py::test_kpts2kpts[lat9] PASSED [ 19%]
> test_kpts2kpts.py::test_kpts2kpts[lat10] PASSED [ 19%]
> test_kpts2kpts.py::test_kpts2kpts[lat11] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat12] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat13] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat14] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat15] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat16] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat17] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat18] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat19] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat20] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat21] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat22] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat23] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat24] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat25] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat26] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat27] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat28] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat29] PASSED [ 20%]
> test_kpts2kpts.py::test_kpts2kpts[lat30] PASSED [ 20%]
> test_lattice_lindep.py::test_miller_lindep PASSED [ 21%]
> test_lattice_lindep.py::test_fcc_ok PASSED [ 21%]
> test_lattice_lindep.py::test_fcc_directions_linearly_dependent[directions0] PASSED [ 21%]
> test_lattice_lindep.py::test_fcc_directions_linearly_dependent[directions1] PASSED [ 21%]
> test_lattice_lindep.py::test_fcc_directions_ok PASSED [ 21%]
> test_lattice_lindep.py::test_hcp_miller_lienarly_dependent PASSED [ 21%]
> test_lattice_lindep.py::test_hcp_cell_linearly_dependent PASSED [ 21%]
> test_lattice_lindep.py::test_hcp PASSED [ 21%]
> test_linesearch_maxstep.py::test_linesearch[BFGS-BFGS] PASSED [ 21%]
> test_linesearch_maxstep.py::test_linesearch[BFGSLineSearch-BFGSLineSearch] PASSED [ 21%]
> test_linesearch_maxstep.py::test_linesearch[PreconLBFGS-PreconLBFGS_Armijo] PASSED [ 21%]
> test_linesearch_maxstep.py::test_linesearch[PreconLBFGS-PreconLBFGS_Wolff] PASSED [ 21%]
> test_lock.py::test_cannot_acquire_lock_twice PASSED [ 21%]
> test_lock.py::test_lock_close_file_descriptor PASSED [ 21%]
> test_loggingcalc.py::test_loggingcalc PASSED [ 21%]
> test_makebandpath.py::test_makebandpath PASSED [ 21%]
> test_matplotlib_plot.py::test_matplotlib_plot_info_occupancies PASSED [ 21%]
> test_matplotlib_plot.py::test_matplotlib_plot PASSED [ 21%]
> test_matplotlib_plot.py::TestPlotManager::test_plot_manager_error PASSED [ 21%]
> test_matplotlib_plot.py::TestPlotManager::test_plot_manager_no_file PASSED [ 22%]
> test_matplotlib_plot.py::TestPlotManager::test_plot_manager_axis_file PASSED [ 22%]
> test_minimum_image_convention.py::test_minimum_image_convention[2] PASSED [ 22%]
> test_minimum_image_convention.py::test_minimum_image_convention[3] PASSED [ 22%]
> test_minimum_image_convention.py::test_numpy_array PASSED [ 22%]
> test_mixingcalc.py::test_mixingcalc PASSED [ 22%]
> test_mpi.py::test_mpi_unused_on_import PASSED [ 22%]
> test_noncollinear.py::test_noncollinear PASSED [ 22%]
> test_nwchem_writer.py::test_echo PASSED [ 22%]
> test_nwchem_writer.py::test_params PASSED [ 22%]
> test_parsemath.py::test_parsemath PASSED [ 22%]
> test_pathlib_support.py::test_pathlib_support PASSED [ 22%]
> test_phasediagram.py::test_phasediagram PASSED [ 22%]
> test_potential_energies.py::test_potential_energies PASSED [ 22%]
> test_pourbaix.py::test_pourbaix PASSED [ 22%]
> test_properties.py::test_properties PASSED [ 22%]
> test_pubchem.py::test_pubchem PASSED [ 22%]
> test_quaternions.py::test_quaternions_rotations PASSED [ 22%]
> test_quaternions.py::test_quaternions_gimbal PASSED [ 22%]
> test_quaternions.py::test_quaternions_overload PASSED [ 22%]
> test_quaternions.py::test_quaternions_euler PASSED [ 23%]
> test_quaternions.py::test_quaternions_rotm PASSED [ 23%]
> test_quaternions.py::test_quaternions_axang PASSED [ 23%]
> test_root_surf.py::test_root_surf PASSED [ 23%]
> test_s22.py::test_s22 PASSED [ 23%]
> test_singlepoint_dft_calc.py::test_singlepoint_dft_calc PASSED [ 23%]
> test_singlepointcalc.py::test_singlepointcalc PASSED [ 23%]
> test_springcalc.py::test_springcalc PASSED [ 23%]
> test_stm.py::test_stm PASSED [ 23%]
> test_stress.py::test_stress_voigt_shape PASSED [ 23%]
> test_stress.py::test_stress PASSED [ 23%]
> test_structure_comparator.py::test_compare PASSED [ 23%]
> test_structure_comparator.py::test_fcc_bcc PASSED [ 23%]
> test_structure_comparator.py::test_single_impurity PASSED [ 23%]
> test_structure_comparator.py::test_translations PASSED [ 23%]
> test_structure_comparator.py::test_rot_60_deg PASSED [ 23%]
> test_structure_comparator.py::test_rot_120_deg PASSED [ 23%]
> test_structure_comparator.py::test_rotations_to_standard PASSED [ 23%]
> test_structure_comparator.py::test_point_inversion PASSED [ 23%]
> test_structure_comparator.py::test_mirror_plane PASSED [ 24%]
> test_structure_comparator.py::test_hcp_symmetry_ops PASSED [ 24%]
> test_structure_comparator.py::test_fcc_symmetry_ops PASSED [ 24%]
> test_structure_comparator.py::test_bcc_symmetry_ops PASSED [ 24%]
> test_structure_comparator.py::test_bcc_translation PASSED [ 24%]
> test_structure_comparator.py::test_one_atom_out_of_pos PASSED [ 24%]
> test_structure_comparator.py::test_reduce_to_primitive PASSED [ 24%]
> test_structure_comparator.py::test_order_of_candidates PASSED [ 24%]
> test_structure_comparator.py::test_original_paper_structures PASSED [ 24%]
> test_structure_comparator.py::test_symmetrical_one_element_out PASSED [ 24%]
> test_structure_comparator.py::test_one_vs_many PASSED [ 24%]
> test_structure_comparator.py::test_supercell_w_periodic_atom_removed PASSED [ 24%]
> test_symbols.py::test_symbols_indexing PASSED [ 24%]
> test_symbols.py::test_symbols_vs_get_chemical_symbols PASSED [ 24%]
> test_symbols.py::test_str_roundtrip PASSED [ 24%]
> test_symbols.py::test_manipulation_with_string PASSED [ 24%]
> test_symbols.py::test_search PASSED [ 24%]
> test_symbols.py::test_search_two PASSED [ 24%]
> test_symbols.py::test_species PASSED [ 24%]
> test_symbols.py::test_indices PASSED [ 24%]
> test_symbols.py::test_symbols_to_symbols PASSED [ 25%]
> test_symbols.py::test_symbols_to_atoms PASSED [ 25%]
> test_symbols.py::test_symbols_to_formula PASSED [ 25%]
> test_thermochemistry.py::test_ideal_gas_thermo PASSED [ 25%]
> test_thermochemistry.py::test_harmonic_thermo PASSED [ 25%]
> test_thermochemistry.py::test_crystal_thermo SKIPPED (could not impo...) [ 25%]
> test_thermochemistry.py::test_hindered_thermo PASSED [ 25%]
> test_things.py::test_things PASSED [ 25%]
> test_timing.py::test_timer PASSED [ 25%]
> test_units.py::test_units[2002] FAILED [ 25%]
> test_units.py::test_units[2006] FAILED [ 25%]
> test_units.py::test_units[2010] FAILED [ 25%]
> test_units.py::test_units[2014] FAILED [ 25%]
> test_units.py::test_units[2018] SKIPPED (No CODATA for 2018 with thi...) [ 25%]
> test_units.py::test_create_units PASSED [ 25%]
> test_units.py::test_bad_codata PASSED [ 25%]
> test_util.py::test_deprecated_decorator PASSED [ 25%]
> test_util.py::test_deprecated_devnull PASSED [ 25%]
> test_util.py::test_tokenize_version_lessthan[1-2] PASSED [ 25%]
> test_util.py::test_tokenize_version_lessthan[a-b] PASSED [ 25%]
> test_util.py::test_tokenize_version_lessthan[9.0-10.0] PASSED [ 26%]
> test_util.py::test_tokenize_version_lessthan[3.8.0-3.8.1] PASSED [ 26%]
> test_util.py::test_tokenize_version_lessthan[3a-3b] PASSED [ 26%]
> test_util.py::test_tokenize_version_lessthan[3-3a] PASSED [ 26%]
> test_util.py::test_tokenize_version_equal PASSED [ 26%]
> test_wannier.py::test_gram_schmidt PASSED [ 26%]
> test_wannier.py::test_lowdin PASSED [ 26%]
> test_wannier.py::test_random_orthogonal_matrix PASSED [ 26%]
> test_wannier.py::test_neighbor_k_search PASSED [ 26%]
> test_wannier.py::test_calculate_weights[lat0] PASSED [ 26%]
> test_wannier.py::test_calculate_weights[lat1] PASSED [ 26%]
> test_wannier.py::test_calculate_weights[lat2] PASSED [ 26%]
> test_wannier.py::test_calculate_weights[lat3] PASSED [ 26%]
> test_wannier.py::test_calculate_weights[lat4] PASSED [ 26%]
> test_wannier.py::test_calculate_weights[lat5] PASSED [ 26%]
> test_wannier.py::test_calculate_weights[lat6] PASSED [ 26%]
> test_wannier.py::test_calculate_weights[lat7] PASSED [ 26%]
> test_wannier.py::test_calculate_weights[lat8] PASSED [ 26%]
> test_wannier.py::test_calculate_weights[lat9] PASSED [ 26%]
> test_wannier.py::test_calculate_weights[lat10] PASSED [ 27%]
> test_wannier.py::test_calculate_weights[lat11] PASSED [ 27%]
> test_wannier.py::test_calculate_weights[lat12] PASSED [ 27%]
> test_wannier.py::test_calculate_weights[lat13] PASSED [ 27%]
> test_wannier.py::test_calculate_weights[lat14] PASSED [ 27%]
> test_wannier.py::test_calculate_weights[lat15] PASSED [ 27%]
> test_wannier.py::test_calculate_weights[lat16] PASSED [ 27%]
> test_wannier.py::test_calculate_weights[lat17] PASSED [ 27%]
> test_wannier.py::test_calculate_weights[lat18] PASSED [ 27%]
> test_wannier.py::test_calculate_weights[lat19] PASSED [ 27%]
> test_wannier.py::test_steepest_descent PASSED [ 27%]
> test_wannier.py::test_md_min PASSED [ 27%]
> test_wannier.py::test_rotation_from_projection PASSED [ 27%]
> test_wannier.py::test_save SKIPPED (Not installed: gpaw) [ 27%]
> test_wannier.py::test_get_radii[lat0] SKIPPED (Not installed: gpaw) [ 27%]
> test_wannier.py::test_get_radii[lat1] SKIPPED (Not installed: gpaw) [ 27%]
> test_wannier.py::test_get_radii[lat2] SKIPPED (Not installed: gpaw) [ 27%]
> test_wannier.py::test_get_radii[lat3] SKIPPED (Not installed: gpaw) [ 27%]
> test_wannier.py::test_get_radii[lat4] SKIPPED (Not installed: gpaw) [ 27%]
> test_wannier.py::test_get_radii[lat5] SKIPPED (Not installed: gpaw) [ 27%]
> test_wannier.py::test_get_radii[lat6] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_radii[lat7] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_radii[lat8] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_radii[lat9] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_radii[lat10] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_radii[lat11] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_radii[lat12] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_radii[lat13] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_radii[lat14] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_radii[lat15] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_radii[lat16] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_radii[lat17] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_radii[lat18] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_radii[lat19] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_functional_value SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_centers[gpaw] SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_write_cube SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_localize SKIPPED (Not installed: gpaw) [ 28%]
> test_wannier.py::test_get_spectral_weight_bloch SKIPPED (Not install...) [ 28%]
> test_wannier.py::test_get_spectral_weight_random SKIPPED (Not instal...) [ 29%]
> test_wannier.py::test_get_pdos SKIPPED (Not installed: gpaw) [ 29%]
> test_wannier.py::test_translate SKIPPED (Not installed: gpaw) [ 29%]
> test_wannier.py::test_translate_to_cell SKIPPED (Not installed: gpaw) [ 29%]
> test_wannier.py::test_translate_all_to_cell SKIPPED (Not installed: ...) [ 29%]
> test_wannier.py::test_distances SKIPPED (Not installed: gpaw) [ 29%]
> test_wannier.py::test_get_hopping_bloch SKIPPED (Not installed: gpaw) [ 29%]
> test_wannier.py::test_get_hopping_random SKIPPED (Not installed: gpaw) [ 29%]
> test_wannier.py::test_get_hamiltonian_bloch SKIPPED (Not installed: ...) [ 29%]
> test_wannier.py::test_get_hamiltonian_random SKIPPED (Not installed:...) [ 29%]
> test_wannier.py::test_get_hamiltonian_kpoint SKIPPED (Not installed:...) [ 29%]
> test_wannier.py::test_get_function SKIPPED (Not installed: gpaw) [ 29%]
> test_wannier.py::test_get_gradients SKIPPED (Not installed: gpaw) [ 29%]
> test_x3d.py::test_x3d SKIPPED (could not import 'IPython': No module...) [ 29%]
> test_xrdebye.py::test_get PASSED [ 29%]
> test_xrdebye.py::test_xrd PASSED [ 29%]
> test_xrdebye.py::test_saxs_and_files PASSED [ 29%]
> test_xwopen.py::test_xwopen PASSED [ 29%]
> test_xwopen.py::test_xwopen_locked PASSED [ 29%]
> test_xwopen.py::test_xwopen_fail PASSED [ 29%]
> test_zmatrix.py::test_zmatrix_diborane[b;h 1 1.31;h 1 1.31 2 97;b 2 1.31 1 83 3 0;h 1 1.19 4 120 2 90;h 1 1.19 4 120 3 90;h 4 1.19 1 120 2 90;h 4 1.19 1 120 3 90-None] PASSED [ 30%]
> test_zmatrix.py::test_zmatrix_diborane[zmat1-defs1] PASSED [ 30%]
> test_zmatrix.py::test_zmatrix_diborane[B\nH 1 rBH1\nH 1 rBH1 2 aHBH1\nB 1 rBB 2 aBBH 3 0\nH 1 rBH2 4 aHBH2 2 dHBBH\nH 1 rBH2 4 aHBH2 3 dHBBH\nH 4 rBH2 1 aHBH2 2 dHBBH\nH 4 rBH2 1 aHBH2 3 dHBBH-rBH1 1.31\nrBH2 1.19\nrBB 1.736\naHBH1 97\naHBH2 120\naBBH 48.5\ndHBBH 90] PASSED [ 30%]
> test_zmatrix.py::test_zmatrix_diborane[zmat3-defs3] PASSED [ 30%]
> atoms/test_atom.py::test_atom PASSED [ 30%]
> atoms/test_atom.py::test_repr PASSED [ 30%]
> atoms/test_atom_scaled_pos.py::test_abc_and_scaled_position PASSED [ 30%]
> atoms/test_atom_scaled_pos.py::test_set_scaled_position PASSED [ 30%]
> atoms/test_atom_scaled_pos.py::test_set_abc PASSED [ 30%]
> atoms/test_atoms.py::test_atoms PASSED [ 30%]
> atoms/test_atoms.py::test_numbers_input PASSED [ 30%]
> atoms/test_atoms.py::test_bad_array_shape PASSED [ 30%]
> atoms/test_atoms.py::test_set_masses PASSED [ 30%]
> atoms/test_atoms.py::test_com[0] PASSED [ 30%]
> atoms/test_atoms.py::test_com[10] PASSED [ 30%]
> atoms/test_atoms_angle.py::test_atoms_angle PASSED [ 30%]
> atoms/test_atoms_distance.py::test_atoms_distance PASSED [ 30%]
> atoms/test_atoms_distance.py::test_antisymmetry PASSED [ 30%]
> atoms/test_atoms_formula.py::test_atoms_formula PASSED [ 30%]
> atoms/test_atoms_get_duplicates.py::test_atoms_get_duplicates PASSED [ 31%]
> atoms/test_atoms_get_positions.py::test_positions PASSED [ 31%]
> atoms/test_atoms_get_positions.py::test_positions_wrapped PASSED [ 31%]
> atoms/test_atoms_get_positions.py::test_wrapped_positions PASSED [ 31%]
> atoms/test_atoms_getitem.py::test_atoms_getitem PASSED [ 31%]
> atoms/test_atoms_info_copy.py::test_atoms_info_copy PASSED [ 31%]
> atoms/test_atoms_instantiation.py::test_atoms PASSED [ 31%]
> atoms/test_atoms_instantiation.py::test_symbols PASSED [ 31%]
> atoms/test_atoms_instantiation.py::test_momenta PASSED [ 31%]
> atoms/test_atoms_instantiation.py::test_positions PASSED [ 31%]
> atoms/test_build.py::test_build PASSED [ 31%]
> atoms/test_center.py::test_vacuum_one_direction PASSED [ 31%]
> atoms/test_center.py::test_vacuum_all_directions PASSED [ 31%]
> atoms/test_center.py::test_general_unit_cell PASSED [ 31%]
> atoms/test_center.py::test_vacuum_one_direction_guc PASSED [ 31%]
> atoms/test_center.py::test_center_empty PASSED [ 31%]
> atoms/test_center.py::test_center_nocell PASSED [ 31%]
> atoms/test_center_nonperiodic.py::test_center_nonperiodic PASSED [ 31%]
> atoms/test_compare_atoms.py::test_compare_atoms PASSED [ 31%]
> atoms/test_deprecated_get_set.py::test_set_calculator PASSED [ 31%]
> atoms/test_deprecated_get_set.py::test_get_calculator PASSED [ 32%]
> atoms/test_deprecated_get_set.py::test_del_calculator PASSED [ 32%]
> atoms/test_get_angles.py::test_get_angles PASSED [ 32%]
> atoms/test_h2.py::test_h2 PASSED [ 32%]
> atoms/test_mic.py::test_mic PASSED [ 32%]
> atoms/test_momenta_velocities.py::test_momenta_fixatoms PASSED [ 32%]
> atoms/test_momenta_velocities.py::test_momenta_hookean PASSED [ 32%]
> atoms/test_momenta_velocities.py::test_get_set_velocities PASSED [ 32%]
> atoms/test_permute_axes.py::test_permute_axes PASSED [ 32%]
> atoms/test_rotate.py::test_rotate PASSED [ 32%]
> atoms/test_rotate_euler.py::test_rotate_euler PASSED [ 32%]
> atoms/test_scaled_positions.py::test_scaled_positions PASSED [ 32%]
> atoms/test_set_get_angle.py::test_set_get_angle PASSED [ 32%]
> bandstructure/test_bandpath.py::test_cartesian_kpts PASSED [ 32%]
> bandstructure/test_bandpath.py::test_interpolate_npoints PASSED [ 32%]
> bandstructure/test_bandpath.py::test_interpolate_density PASSED [ 32%]
> bandstructure/test_bandpath.py::test_zero_npoints PASSED [ 32%]
> bandstructure/test_bandpath.py::test_custom_points PASSED [ 32%]
> bandstructure/test_bandpath.py::test_autolabel_kpoints PASSED [ 32%]
> bandstructure/test_bandpath.py::test_bad_kpointlist PASSED [ 32%]
> bandstructure/test_bandstructure.py::test_bandstructure PASSED [ 33%]
> bandstructure/test_bandstructure.py::test_print_bs PASSED [ 33%]
> bandstructure/test_bandstructure.py::test_subtract_ref PASSED [ 33%]
> bandstructure/test_bandstructure_json.py::test_bandstructure_json PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[CUB] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[FCC] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[BCC] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[TET] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[BCT1] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[BCT2] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[ORC] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[ORCF1] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[ORCF2] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[ORCF3] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[ORCI] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[ORCC] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[HEX] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[RHL1] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[RHL2] PASSED [ 33%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[MCL] PASSED [ 34%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[MCLC1] PASSED [ 34%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[MCLC3] PASSED [ 34%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[MCLC5] PASSED [ 34%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[TRI1a] PASSED [ 34%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[TRI1b] PASSED [ 34%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[TRI2a] PASSED [ 34%]
> bandstructure/test_bandstructure_many.py::test_lattice_bandstructure[TRI2b] PASSED [ 34%]
> bandstructure/test_bandstructure_transform_mcl.py::test_bandstructure_transform_mcl PASSED [ 34%]
> bandstructure/test_resolve_custom_kpoints.py::test_str PASSED [ 34%]
> bandstructure/test_resolve_custom_kpoints.py::test_recognize_points_from_coords PASSED [ 34%]
> bandstructure/test_resolve_custom_kpoints.py::test_autolabel_points_from_coords[kptcoords0] PASSED [ 34%]
> bandstructure/test_resolve_custom_kpoints.py::test_autolabel_points_from_coords[kptcoords1] PASSED [ 34%]
> bandstructure/test_resolve_custom_kpoints.py::test_bad_shape PASSED [ 34%]
> bravais/test_2d_cell_pbc.py::test_bravais_2d_cell_pbc PASSED [ 34%]
> bravais/test_classification_engine.py::test_generate_niggli_table[FCC-1] PASSED [ 34%]
> bravais/test_classification_engine.py::test_generate_niggli_table[BCC-1] PASSED [ 34%]
> bravais/test_classification_engine.py::test_generate_niggli_table[CUB-1] PASSED [ 34%]
> bravais/test_classification_engine.py::test_generate_niggli_table[TET-2] PASSED [ 34%]
> bravais/test_classification_engine.py::test_generate_niggli_table[BCT-5] PASSED [ 34%]
> bravais/test_classification_engine.py::test_generate_niggli_table[HEX-2] PASSED [ 35%]
> bravais/test_classification_engine.py::test_generate_niggli_table[ORC-1] PASSED [ 35%]
> bravais/test_classification_engine.py::test_generate_niggli_table[ORCC-5] PASSED [ 35%]
> bravais/test_classification_engine.py::test_generate_niggli_table[ORCF-2] PASSED [ 35%]
> bravais/test_classification_engine.py::test_generate_niggli_table[ORCI-4] PASSED [ 35%]
> bravais/test_classification_engine.py::test_generate_niggli_table[RHL-3] PASSED [ 35%]
> bravais/test_eps.py::test_bravais_eps PASSED [ 35%]
> bravais/test_eps.py::test_mclc_eps PASSED [ 35%]
> bravais/test_hex.py::test_bravais_hex PASSED [ 35%]
> bravais/test_lattices.py::test_bravais_lattices PASSED [ 35%]
> bravais/test_line_lattice.py::test_line_lattice PASSED [ 35%]
> bravais/test_main.py::test_bravais_check PASSED [ 35%]
> bravais/test_orcc_mcl.py::test_bravais_orcc_mcl PASSED [ 35%]
> bravais/test_standard_form.py::test_lattice[lat0] PASSED [ 35%]
> bravais/test_standard_form.py::test_lattice[lat1] PASSED [ 35%]
> bravais/test_standard_form.py::test_lattice[lat2] PASSED [ 35%]
> bravais/test_standard_form.py::test_lattice[lat3] PASSED [ 35%]
> bravais/test_standard_form.py::test_lattice[lat4] PASSED [ 35%]
> bravais/test_standard_form.py::test_lattice[lat5] PASSED [ 35%]
> bravais/test_standard_form.py::test_lattice[lat6] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat7] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat8] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat9] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat10] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat11] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat12] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat13] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat14] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat15] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat16] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat17] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat18] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat19] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat20] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat21] PASSED [ 36%]
> bravais/test_standard_form.py::test_lattice[lat22] PASSED [ 36%]
> build_/test_attach.py::test_attach_molecules PASSED [ 36%]
> build_/test_attach.py::test_pbc PASSED [ 36%]
> build_/test_attach.py::test_attach_to_surface PASSED [ 36%]
> build_/test_attach.py::test_attach_randomly PASSED [ 37%]
> build_/test_build_bulk.py::test_build_bulk PASSED [ 37%]
> build_/test_bulk.py::test_bulk PASSED [ 37%]
> build_/test_connected.py::test_split_biphenyl PASSED [ 37%]
> build_/test_connected.py::test_connected_atoms PASSED [ 37%]
> build_/test_connected.py::test_separate_dimer PASSED [ 37%]
> build_/test_surface.py::test_surface PASSED [ 37%]
> build_/test_surface_stack.py::test_surface_stack PASSED [ 37%]
> build_/test_surface_terminations.py::test_surface_terminations PASSED [ 37%]
> calculator/test_al.py::test_al[elk] SKIPPED (Not installed: elk) [ 37%]
> calculator/test_al.py::test_al[openmx] SKIPPED (Not installed: openmx) [ 37%]
> calculator/test_al.py::test_al[abinit] SKIPPED (Not installed: abinit) [ 37%]
> calculator/test_al.py::test_al_old[aims] SKIPPED (use --calculators=...) [ 37%]
> calculator/test_bond_polarizability.py::test_CC_bond PASSED [ 37%]
> calculator/test_bond_polarizability.py::test_symmetry PASSED [ 37%]
> calculator/test_bond_polarizability.py::test_2to3 PASSED [ 37%]
> calculator/test_calculator.py::test_directory_and_label PASSED [ 37%]
> calculator/test_calculator.py::test_deprecated_get_spin_polarized PASSED [ 37%]
> calculator/test_ch4_energy.py::test_ch4[gamess_us] SKIPPED (use --ca...) [ 37%]
> calculator/test_ch4_energy.py::test_ch4[gaussian] SKIPPED (use --cal...) [ 37%]
> calculator/test_ch4_energy.py::test_ch4_reaction[siesta] SKIPPED (No...) [ 38%]
> calculator/test_ch4_energy.py::test_ch4_reaction[openmx] SKIPPED (No...) [ 38%]
> calculator/test_ch4_energy.py::test_ch4_reaction[octopus] SKIPPED (N...) [ 38%]
> calculator/test_ch4_energy.py::test_ch4_reaction[nwchem] SKIPPED (No...) [ 38%]
> calculator/test_ch4_energy.py::test_ch4_reaction[gpaw] SKIPPED (Not ...) [ 38%]
> calculator/test_ch4_energy.py::test_ch4_reaction[espresso] SKIPPED (...) [ 38%]
> calculator/test_ch4_energy.py::test_ch4_reaction[cp2k] SKIPPED (Not ...) [ 38%]
> calculator/test_ch4_energy.py::test_ch4_reaction[aims] SKIPPED (Not ...) [ 38%]
> calculator/test_ch4_energy.py::test_ch4_reaction[abinit] SKIPPED (No...) [ 38%]
> calculator/test_dftd3.py::test_forces[dftd3] SKIPPED (Not installed:...) [ 38%]
> calculator/test_dftd3.py::test_d2_old[dftd3] SKIPPED (Not installed:...) [ 38%]
> calculator/test_dftd3.py::test_d3_bj[dftd3] SKIPPED (Not installed: ...) [ 38%]
> calculator/test_dftd3.py::test_d3_zerom[dftd3] SKIPPED (Not installe...) [ 38%]
> calculator/test_dftd3.py::test_d3_bjm[dftd3] SKIPPED (Not installed:...) [ 38%]
> calculator/test_dftd3.py::test_alternative_tz[dftd3] SKIPPED (Not in...) [ 38%]
> calculator/test_dftd3.py::test_d3_zero_abc[dftd3] SKIPPED (Not insta...) [ 38%]
> calculator/test_dftd3.py::test_d3_zero_revpbe[dftd3] SKIPPED (Not in...) [ 38%]
> calculator/test_dftd3.py::test_custom_damping[dftd3] SKIPPED (Not in...) [ 38%]
> calculator/test_dftd3.py::test_d3_bj_abc[dftd3] SKIPPED (Not install...) [ 38%]
> calculator/test_dftd3.py::test_d3_zerom_b3lyp[dftd3] SKIPPED (Not in...) [ 39%]
> calculator/test_dftd3.py::test_diamond_stress[dftd3] SKIPPED (Not in...) [ 39%]
> calculator/test_gulp.py::test_gulp SKIPPED (use --calculators=gulp t...) [ 39%]
> calculator/test_gulp_opt.py::test_gulp_opt SKIPPED (use --calculator...) [ 39%]
> calculator/test_h2.py::test_h2dft_old[aims] SKIPPED (use --calculato...) [ 39%]
> calculator/test_h2.py::test_h2dft_old[gamess_us] SKIPPED (use --calc...) [ 39%]
> calculator/test_h2.py::test_h2dft_old[gaussian] SKIPPED (use --calcu...) [ 39%]
> calculator/test_h2.py::test_h2dft[cp2k] SKIPPED (Not installed: cp2k) [ 39%]
> calculator/test_h2_bond_force.py::test_h2_bond[siesta] SKIPPED (Not ...) [ 39%]
> calculator/test_h2_bond_force.py::test_h2_bond[nwchem] SKIPPED (Not ...) [ 39%]
> calculator/test_h2_bond_force.py::test_h2_bond[gpaw] SKIPPED (Not in...) [ 39%]
> calculator/test_h2_bond_force.py::test_h2_bond[espresso] SKIPPED (No...) [ 39%]
> calculator/test_h2_bond_force.py::test_h2_bond[cp2k] SKIPPED (Not in...) [ 39%]
> calculator/test_h2_bond_force.py::test_h2_bond[abinit] SKIPPED (Not ...) [ 39%]
> calculator/test_h2morse.py::test_gs_minimum PASSED [ 39%]
> calculator/test_h2morse.py::test_gs_io_overlap PASSED [ 39%]
> calculator/test_h2morse.py::test_excited_state PASSED [ 39%]
> calculator/test_h2morse.py::test_excited_io PASSED [ 39%]
> calculator/test_h2morse.py::test_traditional PASSED [ 39%]
> calculator/test_lj.py::test_minimum_energy PASSED [ 39%]
> calculator/test_lj.py::test_minimum_forces PASSED [ 40%]
> calculator/test_lj.py::test_system_changes PASSED [ 40%]
> calculator/test_lj.py::test_finite_difference PASSED [ 40%]
> calculator/test_lj.py::test_bulk_energies PASSED [ 40%]
> calculator/test_lj.py::test_bulk_forces PASSED [ 40%]
> calculator/test_lj.py::test_bulk_stress PASSED [ 40%]
> calculator/test_mopac.py::test_mopac SKIPPED (use --calculators=mopa...) [ 40%]
> calculator/test_morse.py::test_gs_minimum_energy PASSED [ 40%]
> calculator/test_morse.py::test_gs_vibrations PASSED [ 40%]
> calculator/test_morse.py::test_cutoff PASSED [ 40%]
> calculator/test_morse.py::test_forces PASSED [ 40%]
> calculator/test_orca.py::test_orca SKIPPED (use --calculators=orca t...) [ 40%]
> calculator/test_orca_qmmm.py::test_orca_qmmm SKIPPED (use --calculat...) [ 40%]
> calculator/test_polarizability.py::test_shapes PASSED [ 40%]
> calculator/test_si_stress.py::test_si_stress[siesta] SKIPPED (Not in...) [ 40%]
> calculator/test_si_stress.py::test_si_stress[espresso] SKIPPED (Not ...) [ 40%]
> calculator/test_si_stress.py::test_si_stress[abinit] SKIPPED (Not in...) [ 40%]
> calculator/test_si_stress.py::test_si_stress[gpaw] SKIPPED (Not inst...) [ 40%]
> calculator/test_traj.py::test_h2_traj[vasp] SKIPPED (Not installed: ...) [ 40%]
> calculator/test_traj.py::test_h2_traj[abinit] SKIPPED (Not installed...) [ 41%]
> calculator/test_traj.py::test_h2_traj[cp2k] SKIPPED (Not installed: ...) [ 41%]
> calculator/test_traj.py::test_h2_traj[emt] PASSED [ 41%]
> calculator/test_traj.py::test_h2_traj[gpaw] SKIPPED (Not installed: ...) [ 41%]
> calculator/test_traj.py::test_h2_traj_old[Psi4] SKIPPED (use --calcu...) [ 41%]
> calculator/test_traj.py::test_h2_traj_old[aims] SKIPPED (use --calcu...) [ 41%]
> calculator/test_traj.py::test_h2_traj_old[crystal] SKIPPED (use --ca...) [ 41%]
> calculator/test_traj.py::test_h2_traj_old[gamess_us] SKIPPED (use --...) [ 41%]
> calculator/test_ts09.py::test_ts09 PASSED [ 41%]
> calculator/abinit/test_abinit_cmdline.py::test_abinit_cmdline SKIPPED [ 41%]
> calculator/abinit/test_main.py::test_si[abinit0] SKIPPED (Not instal...) [ 41%]
> calculator/abinit/test_main.py::test_si[abinit1] SKIPPED (Not instal...) [ 41%]
> calculator/abinit/test_main.py::test_au[abinit-fhi] SKIPPED (Not ins...) [ 41%]
> calculator/abinit/test_main.py::test_au[abinit-paw] SKIPPED (Not ins...) [ 41%]
> calculator/abinit/test_main.py::test_fe_fixed_magmom SKIPPED (Not in...) [ 41%]
> calculator/abinit/test_main.py::test_fe_any_magmom SKIPPED (Not inst...) [ 41%]
> calculator/abinit/test_main.py::test_h2o[abinit] SKIPPED (Not instal...) [ 41%]
> calculator/abinit/test_main.py::test_o2[abinit] SKIPPED (Not install...) [ 41%]
> calculator/abinit/test_main.py::test_manykpts[abinit] SKIPPED (expen...) [ 41%]
> calculator/abinit/test_main.py::test_manyatoms[abinit] SKIPPED (expe...) [ 41%]
> calculator/aims/test_H2O_aims.py::test_H2O_aims[aims] SKIPPED (Not i...) [ 42%]
> calculator/aims/test_aims_interface.py::test_aims_interface SKIPPED [ 42%]
> calculator/aims/test_aims_parser.py::test_parse_socketio PASSED [ 42%]
> calculator/aims/test_aims_parser.py::test_run PASSED [ 42%]
> calculator/aims/test_version.py::test_get_aims_version PASSED [ 42%]
> calculator/amber/test_amber.py::test_amber SKIPPED (Use --calculator...) [ 42%]
> calculator/castep/test_castep_interface.py::test_fundamental_params PASSED [ 42%]
> calculator/castep/test_castep_interface.py::test_castep_option PASSED [ 42%]
> calculator/castep/test_castep_interface.py::test_castep_cell PASSED [ 42%]
> calculator/castep/test_castep_interface.py::test_castep_param PASSED [ 42%]
> calculator/castep/test_castep_interface.py::test_workflow PASSED [ 42%]
> calculator/castep/test_castep_interface.py::test_set_kpoints PASSED [ 42%]
> calculator/castep/test_castep_interface.py::test_band_structure_setup PASSED [ 42%]
> calculator/cp2k/test_cp2k_H2_None.py::test_h2_none SKIPPED (Not inst...) [ 42%]
> calculator/cp2k/test_cp2k_dcd.py::test_dcd[cp2k] SKIPPED (Not instal...) [ 42%]
> calculator/cp2k/test_cp2k_many.py::test_geoopt SKIPPED (Not installe...) [ 42%]
> calculator/cp2k/test_cp2k_many.py::test_h2_lda SKIPPED (Not installe...) [ 42%]
> calculator/cp2k/test_cp2k_many.py::test_h2_libxc SKIPPED (Not instal...) [ 42%]
> calculator/cp2k/test_cp2k_many.py::test_h2_ls SKIPPED (Not installed...) [ 42%]
> calculator/cp2k/test_cp2k_many.py::test_h2_pbe SKIPPED (Not installe...) [ 43%]
> calculator/cp2k/test_cp2k_many.py::test_md SKIPPED (Not installed: cp2k) [ 43%]
> calculator/cp2k/test_cp2k_many.py::test_o2 SKIPPED (Not installed: cp2k) [ 43%]
> calculator/cp2k/test_cp2k_many.py::test_restart SKIPPED (Not install...) [ 43%]
> calculator/cp2k/test_cp2k_many.py::test_unknown_keywords SKIPPED (No...) [ 43%]
> calculator/cp2k/test_cp2k_restart.py::test_restart PASSED [ 43%]
> calculator/cp2k/test_cp2k_stress.py::test_cp2k_stress SKIPPED (Not i...) [ 43%]
> calculator/crystal/test_bulk.py::test_bulk SKIPPED (use --calculator...) [ 43%]
> calculator/crystal/test_graphene.py::test_graphene SKIPPED (use --ca...) [ 43%]
> calculator/crystal/test_molecule.py::test_molecule SKIPPED (use --ca...) [ 43%]
> calculator/demon/test_h2o.py::test_h2o SKIPPED (use --calculators=de...) [ 43%]
> calculator/demon/test_h2o_xas_xes.py::test_h2o_xas_xes SKIPPED (use ...) [ 43%]
> calculator/dftb/test_dftb_bandstructure.py::test_dftb_bandstructure SKIPPED [ 43%]
> calculator/dftb/test_dftb_relax_bulk.py::test_dftb_relax_bulk SKIPPED [ 43%]
> calculator/dftb/test_dftb_relax_dimer.py::test_dftb_relax_dimer[dftb] SKIPPED [ 43%]
> calculator/dftb/test_dftb_relax_surface.py::test_dftb_relax_surface[dftb] SKIPPED [ 43%]
> calculator/dftb/test_dipole.py::test_H2O[dftb] SKIPPED (Not installe...) [ 43%]
> calculator/dmol/test_Al_dmol.py::test_Al_dmol SKIPPED (use --calcula...) [ 43%]
> calculator/dmol/test_water_dmol.py::test_water_dmol SKIPPED (use --c...) [ 43%]
> calculator/elk/test_elk.py::test_elk_bulk[elk-Si2] SKIPPED (Not inst...) [ 43%]
> calculator/elk/test_elk.py::test_elk_bulk[elk-Fe] SKIPPED (Not insta...) [ 44%]
> calculator/espresso/test_espresso.py::test_main SKIPPED (Not install...) [ 44%]
> calculator/espresso/test_espresso.py::test_smearing SKIPPED (Not ins...) [ 44%]
> calculator/exciting/test_exciting.py::test_exciting_bulk[exciting] SKIPPED [ 44%]
> calculator/fleur/test_fleur_cmdline.py::test_fleur_cmdline SKIPPED (...) [ 44%]
> calculator/gaussian/test_gaussian_cmdline.py::test_gaussian_cmdline SKIPPED [ 44%]
> calculator/gaussian/test_h2of.py::test_h2of SKIPPED (use --calculato...) [ 44%]
> calculator/gaussian/test_optimizer_irc.py::test_optimizer SKIPPED (u...) [ 44%]
> calculator/gaussian/test_optimizer_irc.py::test_irc SKIPPED (use --c...) [ 44%]
> calculator/gaussian/test_water.py::test_water SKIPPED (use --calcula...) [ 44%]
> calculator/gpaw_/test_no_spin_and_spin.py::test_no_spin_and_spin[gpaw] SKIPPED [ 44%]
> calculator/gpaw_/test_read_text_output.py::test_read_gpaw_out PASSED [ 44%]
> calculator/gromacs/test_gromacs.py::test_parse_gromacs_version PASSED [ 44%]
> calculator/gromacs/test_gromacs.py::test_get_gromacs_version[gromacs] SKIPPED [ 44%]
> calculator/gromacs/test_gromacs.py::test_gromacs[gromacs] SKIPPED (N...) [ 44%]
> calculator/kim/test_cutoff_skin.py::test_cutoff_skin SKIPPED (could ...) [ 44%]
> calculator/kim/test_energy_forces_stress.py::test_energy_forces_stress SKIPPED [ 44%]
> calculator/kim/test_multi_neighlist.py::test_multi_neighlist SKIPPED [ 44%]
> calculator/kim/test_relax.py::test_relax SKIPPED (could not import '...) [ 44%]
> calculator/kim/test_update_coords.py::test_update_coords SKIPPED (co...) [ 44%]
> calculator/lammpslib/test_lammpslib_change_cell_bcs.py::test_lammpslib_change_cell_bcs[lammpslib] SKIPPED [ 45%]
> calculator/lammpslib/test_lammpslib_interface.py::test_lammpslib_interface PASSED [ 45%]
> calculator/lammpslib/test_lammpslib_neighlist_bug.py::test_lammps_neighlist_buf[lammpslib] SKIPPED [ 45%]
> calculator/lammpslib/test_lammpslib_post_changebox_cmds.py::test_change_cell_dimensions_and_pbc[lammpslib] SKIPPED [ 45%]
> calculator/lammpslib/test_lammpslib_simple.py::test_lammpslib_simple[lammpslib] SKIPPED [ 45%]
> calculator/lammpslib/test_lammpslib_small_nonperiodic.py::test_lammpslib_small_nonperiodic[lammpslib] SKIPPED [ 45%]
> calculator/lammpsrun/test_Ar_minimize.py::test_Ar_minimize[lammpsrun] SKIPPED [ 45%]
> calculator/lammpsrun/test_Ar_minimize.py::test_Ar_minimize_multistep[lammpsrun] SKIPPED [ 45%]
> calculator/lammpsrun/test_NaCl_minimize.py::test_NaCl_minimize[lammpsrun] SKIPPED [ 45%]
> calculator/lammpsrun/test_Pt_md_constraints_multistep.py::test_Pt_md_constraints_multistep[lammpsrun] SKIPPED [ 45%]
> calculator/lammpsrun/test_Pt_stress_cellopt.py::test_Pt_stress_cellopt[lammpsrun] SKIPPED [ 45%]
> calculator/lammpsrun/test_no_data_file_wrap.py::test_no_data_file_wrap[lammpsrun] SKIPPED [ 45%]
> calculator/nwchem/test_nwchem_bands.py::test_bands[nwchem] SKIPPED (...) [ 45%]
> calculator/nwchem/test_nwchem_broken_symmetry.py::test_main[nwchem] SKIPPED [ 45%]
> calculator/nwchem/test_nwchem_cmdline.py::test_cmdline SKIPPED (CLI ...) [ 45%]
> calculator/nwchem/test_nwchem_eigenvalues.py::test_nwchem_eigenvalues[nwchem--1--24.036791014064605] SKIPPED [ 45%]
> calculator/nwchem/test_nwchem_eigenvalues.py::test_nwchem_eigenvalues[nwchem-1--14.365500960943171] SKIPPED [ 45%]
> calculator/nwchem/test_nwchem_h3o2m.py::test_h3o2m[nwchem] SKIPPED (...) [ 45%]
> calculator/nwchem/test_nwchem_parser.py::test_parser PASSED [ 45%]
> calculator/nwchem/test_nwchem_runmany.py::test_nwchem[nwchem-dft--2051.9802410863354-True-False-kwargs0] SKIPPED [ 46%]
> calculator/nwchem/test_nwchem_runmany.py::test_nwchem[nwchem-scf--2056.7877421222634-True-False-kwargs1] SKIPPED [ 46%]
> calculator/nwchem/test_nwchem_runmany.py::test_nwchem[nwchem-mp2--2060.1413846247333-True-False-kwargs2] SKIPPED [ 46%]
> calculator/nwchem/test_nwchem_runmany.py::test_nwchem[nwchem-ccsd--2060.3418911515882-False-False-kwargs3] SKIPPED [ 46%]
> calculator/nwchem/test_nwchem_runmany.py::test_nwchem[nwchem-tce--2060.319141863451-False-False-kwargs4] SKIPPED [ 46%]
> calculator/nwchem/test_nwchem_runmany.py::test_nwchem[nwchem-tddft--2044.3908422254976-True-False-kwargs5] SKIPPED [ 46%]
> calculator/nwchem/test_nwchem_runmany.py::test_nwchem[nwchem-pspw--465.1290581383751-False-True-kwargs6] SKIPPED [ 46%]
> calculator/nwchem/test_nwchem_runmany.py::test_nwchem[nwchem-band--465.1290611316276-False-True-kwargs7] SKIPPED [ 46%]
> calculator/nwchem/test_nwchem_runmany.py::test_nwchem[nwchem-paw--2065.6600649367365-False-True-kwargs8] SKIPPED [ 46%]
> calculator/nwchem/test_nwchem_spin_symmetry.py::test_main[nwchem] SKIPPED [ 46%]
> calculator/nwchem/test_nwchem_stress.py::test_main[nwchem] SKIPPED (...) [ 46%]
> calculator/octopus/test_big.py::test_h2o[octopus] SKIPPED (Not insta...) [ 46%]
> calculator/octopus/test_big.py::test_o2[octopus] SKIPPED (Not instal...) [ 46%]
> calculator/octopus/test_big.py::test_si[octopus] SKIPPED (Not instal...) [ 46%]
> calculator/onetep/test_onetep.py::test_onetep SKIPPED (use --calcula...) [ 46%]
> calculator/qchem/test_qchem_calculator.py::test_qchem_calculator SKIPPED [ 46%]
> calculator/siesta/test_bands.py::test_bands SKIPPED (Not installed: ...) [ 46%]
> calculator/siesta/test_fdf_io.py::test_fdf_io SKIPPED (Not installed...) [ 46%]
> calculator/siesta/test_siesta.py::test_siesta SKIPPED (Not installed...) [ 46%]
> calculator/siesta/test_siesta_read_eigenvalues.py::test_siesta_read_eigenvalues SKIPPED [ 46%]
> calculator/siesta/test_siesta_version.py::test_siesta_version PASSED [ 47%]
> calculator/siesta/test_siesta_zmat.py::test_siesta_zmat SKIPPED (Not...) [ 47%]
> calculator/siesta/lrtddft/test_siesta_lrtddft.py::test_siesta_lrtddft SKIPPED [ 47%]
> calculator/siesta/lrtddft/test_siesta_raman.py::test_N2 SKIPPED (Not...) [ 47%]
> calculator/turbomole/test_turbomole_2h2o.py::test_turbomole_2h2o SKIPPED [ 47%]
> calculator/turbomole/test_turbomole_H2.py::test_turbomole_H2 SKIPPED [ 47%]
> calculator/turbomole/test_turbomole_H2.py::test_turbomole_H2_uhf_singlet SKIPPED [ 47%]
> calculator/turbomole/test_turbomole_au13.py::test_turbomole_au13 SKIPPED [ 47%]
> calculator/turbomole/test_turbomole_h2o.py::test_turbomole_h2o SKIPPED [ 47%]
> calculator/turbomole/test_turbomole_h3o2m.py::test_turbomole_h3o2m SKIPPED [ 47%]
> calculator/turbomole/test_turbomole_optimizer.py::test_turbomole_optimizer SKIPPED [ 47%]
> calculator/turbomole/test_turbomole_qmmm.py::test_turbomole_qmmm SKIPPED [ 47%]
> calculator/vasp/test_vasp_Al_volrelax.py::test_vasp_Al_volrelax[vasp] SKIPPED [ 47%]
> calculator/vasp/test_vasp_calculator.py::test_verify_no_run PASSED [ 47%]
> calculator/vasp/test_vasp_calculator.py::test_check_atoms PASSED [ 47%]
> calculator/vasp/test_vasp_calculator.py::test_not_atoms[None] PASSED [ 47%]
> calculator/vasp/test_vasp_calculator.py::test_not_atoms[a_string] PASSED [ 47%]
> calculator/vasp/test_vasp_calculator.py::test_not_atoms[bad_atoms2] PASSED [ 47%]
> calculator/vasp/test_vasp_calculator.py::test_bad_pbc[pbc0] PASSED [ 47%]
> calculator/vasp/test_vasp_calculator.py::test_bad_pbc[pbc1] PASSED [ 48%]
> calculator/vasp/test_vasp_calculator.py::test_bad_pbc[pbc2] PASSED [ 48%]
> calculator/vasp/test_vasp_calculator.py::test_vasp_no_cell PASSED [ 48%]
> calculator/vasp/test_vasp_calculator.py::test_vasp_name PASSED [ 48%]
> calculator/vasp/test_vasp_calculator.py::test_vasp_get_calculator PASSED [ 48%]
> calculator/vasp/test_vasp_calculator.py::test_make_command_envvar[ASE_VASP_COMMAND] PASSED [ 48%]
> calculator/vasp/test_vasp_calculator.py::test_make_command_envvar[VASP_COMMAND] PASSED [ 48%]
> calculator/vasp/test_vasp_calculator.py::test_make_command_envvar[VASP_SCRIPT] PASSED [ 48%]
> calculator/vasp/test_vasp_calculator.py::test_make_command_no_envvar PASSED [ 48%]
> calculator/vasp/test_vasp_calculator.py::test_make_command_explicit PASSED [ 48%]
> calculator/vasp/test_vasp_charge.py::test_vasp_charge[vasp] SKIPPED [ 48%]
> calculator/vasp/test_vasp_charge.py::test_vasp_no_inputs[vasp] SKIPPED [ 48%]
> calculator/vasp/test_vasp_charge.py::test_vasp_minus_charge[vasp] SKIPPED [ 48%]
> calculator/vasp/test_vasp_charge.py::test_vasp_nelect_charge_conflict[vasp] SKIPPED [ 48%]
> calculator/vasp/test_vasp_charge.py::test_vasp_nelect_no_write[vasp] SKIPPED [ 48%]
> calculator/vasp/test_vasp_charge.py::test_vasp_nelect[vasp] SKIPPED [ 48%]
> calculator/vasp/test_vasp_check_state.py::test_vasp_check_state[vasp] SKIPPED [ 48%]
> calculator/vasp/test_vasp_co.py::test_vasp_co[vasp] SKIPPED (Not ins...) [ 48%]
> calculator/vasp/test_vasp_input.py::test_sorting PASSED [ 48%]
> calculator/vasp/test_vasp_input.py::test_write_magmom[random-list] PASSED [ 48%]
> calculator/vasp/test_vasp_input.py::test_write_magmom[random-tuple] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_write_magmom[random-array] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_write_magmom[ones-list] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_write_magmom[ones-tuple] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_write_magmom[ones-array] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_write_magmom[binaries-list] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_write_magmom[binaries-tuple] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_write_magmom[binaries-array] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_atoms_with_initial_magmoms[random] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_atoms_with_initial_magmoms[ones] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_atoms_with_initial_magmoms[binaries] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_vasp_from_bool PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_vasp_to_bool PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_vasp_args_without_comment[args0-2] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_vasp_args_without_comment[args1-2] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_vasp_args_without_comment[args2-0] PASSED [ 49%]
> calculator/vasp/test_vasp_input.py::test_vasp_xc PASSED [ 49%]
> calculator/vasp/test_vasp_kpoints.py::test_vasp_kpoints_111[vasp] SKIPPED [ 49%]
> calculator/vasp/test_vasp_kpoints.py::test_vasp_kpoints_3_tuple[vasp] SKIPPED [ 49%]
> calculator/vasp/test_vasp_kpoints.py::test_vasp_kpoints_auto[vasp] SKIPPED [ 50%]
> calculator/vasp/test_vasp_kpoints.py::test_vasp_kpoints_1_element_list_gamma[vasp] SKIPPED [ 50%]
> calculator/vasp/test_vasp_kpoints.py::test_kspacing_supress_kpoints_file[vasp] SKIPPED [ 50%]
> calculator/vasp/test_vasp_kpoints.py::test_negative_kspacing_error[vasp] SKIPPED [ 50%]
> calculator/vasp/test_vasp_kpoints.py::test_weighted[vasp] SKIPPED (N...) [ 50%]
> calculator/vasp/test_vasp_kpoints.py::test_explicit_auto_weight[vasp] SKIPPED [ 50%]
> calculator/vasp/test_vasp_net_charge.py::test_vasp_net_charge[vasp] SKIPPED [ 50%]
> calculator/vasp/test_vasp_setup.py::test_vasp_setup_atoms_1[vasp-settings0-expected0] SKIPPED [ 50%]
> calculator/vasp/test_vasp_setup.py::test_vasp_setup_atoms_1[vasp-settings1-expected1] SKIPPED [ 50%]
> calculator/vasp/test_vasp_setup.py::test_vasp_setup_atoms_1[vasp-settings2-expected2] SKIPPED [ 50%]
> calculator/vasp/test_vasp_setup.py::test_vasp_setup_atoms_2[vasp-settings0-expected0] SKIPPED [ 50%]
> calculator/vasp/test_vasp_setup.py::test_vasp_setup_atoms_2[vasp-settings1-expected1] SKIPPED [ 50%]
> calculator/vasp/test_vasp_setup.py::test_vasp_setup_atoms_2[vasp-settings2-expected2] SKIPPED [ 50%]
> calculator/vasp/test_vasp_setup.py::test_setup_error[vasp-settings0-expected0] SKIPPED [ 50%]
> calculator/vasp/test_vasp_setup.py::test_setup_error[vasp-settings1-expected1] SKIPPED [ 50%]
> calculator/vasp/test_vasp_setup.py::test_setup_error[vasp-settings2-expected2] SKIPPED [ 50%]
> calculator/vasp/test_vasp_wdir.py::test_vasp_wdir[vasp] SKIPPED (Not...) [ 50%]
> calculator/vasp/test_vasp_xml.py::test_main[vasp] SKIPPED (Not insta...) [ 50%]
> calculator/vasp/test_version.py::test_vasp_version PASSED [ 50%]
> cell/test_cell.py::test_lengths_angles PASSED [ 50%]
> cell/test_cell.py::test_new PASSED [ 51%]
> cell/test_cell.py::test_handedness PASSED [ 51%]
> cell/test_cell_completion.py::test_cell_completion PASSED [ 51%]
> cell/test_cell_conv.py::test_cell_conv PASSED [ 51%]
> cell/test_cell_uncompletion.py::test_uncomplete[cell0] PASSED [ 51%]
> cell/test_cell_uncompletion.py::test_uncomplete[cell1] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat0] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat1] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat2] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat3] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat4] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat5] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat6] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat7] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat8] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat9] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat10] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat11] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat12] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat13] PASSED [ 51%]
> cell/test_conventional_map.py::test_conventional_map[lat14] PASSED [ 52%]
> cell/test_conventional_map.py::test_conventional_map[lat15] PASSED [ 52%]
> cell/test_conventional_map.py::test_conventional_map[lat16] PASSED [ 52%]
> cell/test_conventional_map.py::test_conventional_map[lat17] PASSED [ 52%]
> cell/test_conventional_map.py::test_conventional_map[lat18] PASSED [ 52%]
> cell/test_conventional_map.py::test_conventional_map[lat19] PASSED [ 52%]
> cell/test_conventional_map.py::test_conventional_map[lat20] PASSED [ 52%]
> cell/test_conventional_map.py::test_conventional_map[lat21] PASSED [ 52%]
> cell/test_conventional_map.py::test_conventional_map[lat22] PASSED [ 52%]
> cell/test_minkowski_reduce.py::test_issue PASSED [ 52%]
> cell/test_minkowski_reduce.py::test_cycle PASSED [ 52%]
> cell/test_minkowski_reduce.py::test_random[0] PASSED [ 52%]
> cell/test_minkowski_reduce.py::test_random[1] PASSED [ 52%]
> cell/test_minkowski_reduce.py::test_random[2] PASSED [ 52%]
> cell/test_minkowski_reduce.py::test_random[3] PASSED [ 52%]
> cell/test_minkowski_reduce.py::test_random[4] PASSED [ 52%]
> cell/test_minkowski_reduce.py::test_random[5] PASSED [ 52%]
> cell/test_minkowski_reduce.py::test_random[6] PASSED [ 52%]
> cell/test_minkowski_reduce.py::test_random[7] PASSED [ 52%]
> cell/test_minkowski_reduce.py::test_random[8] PASSED [ 53%]
> cell/test_minkowski_reduce.py::test_random[9] PASSED [ 53%]
> cell/test_minkowski_reduce.py::TestKnownUnimodularMatrix::test_pbc[1] PASSED [ 53%]
> cell/test_minkowski_reduce.py::TestKnownUnimodularMatrix::test_pbc[True] PASSED [ 53%]
> cell/test_minkowski_reduce.py::TestKnownUnimodularMatrix::test_pbc[pbc2] PASSED [ 53%]
> cell/test_minkowski_reduce.py::TestKnownUnimodularMatrix::test_0d PASSED [ 53%]
> cell/test_minkowski_reduce.py::TestKnownUnimodularMatrix::test_1d[0] PASSED [ 53%]
> cell/test_minkowski_reduce.py::TestKnownUnimodularMatrix::test_1d[1] PASSED [ 53%]
> cell/test_minkowski_reduce.py::TestKnownUnimodularMatrix::test_1d[2] PASSED [ 53%]
> cell/test_minkowski_reduce.py::TestKnownUnimodularMatrix::test_2d[0] PASSED [ 53%]
> cell/test_minkowski_reduce.py::TestKnownUnimodularMatrix::test_2d[1] PASSED [ 53%]
> cell/test_minkowski_reduce.py::TestKnownUnimodularMatrix::test_2d[2] PASSED [ 53%]
> cell/test_minkowski_reduce.py::TestKnownUnimodularMatrix::test_3d PASSED [ 53%]
> cell/test_niggli.py::test_niggli[0] PASSED [ 53%]
> cell/test_niggli.py::test_niggli[1] PASSED [ 53%]
> cell/test_niggli.py::test_niggli[2] PASSED [ 53%]
> cell/test_niggli.py::test_niggli[3] PASSED [ 53%]
> cell/test_niggli.py::test_niggli[4] PASSED [ 53%]
> cell/test_niggli.py::test_niggli[5] PASSED [ 53%]
> cell/test_niggli.py::test_niggli[6] PASSED [ 53%]
> cell/test_niggli.py::test_niggli[7] PASSED [ 54%]
> cell/test_niggli.py::test_niggli[8] PASSED [ 54%]
> cell/test_niggli.py::test_niggli[9] PASSED [ 54%]
> cell/test_niggli.py::test_niggli[10] PASSED [ 54%]
> cell/test_niggli.py::test_niggli[11] PASSED [ 54%]
> cell/test_niggli.py::test_niggli[12] PASSED [ 54%]
> cell/test_niggli.py::test_niggli[13] PASSED [ 54%]
> cell/test_niggli.py::test_niggli[14] PASSED [ 54%]
> cell/test_niggli.py::test_niggli[15] PASSED [ 54%]
> cell/test_niggli.py::test_niggli[16] PASSED [ 54%]
> cell/test_niggli.py::test_niggli[17] PASSED [ 54%]
> cell/test_niggli.py::test_niggli[18] PASSED [ 54%]
> cell/test_niggli.py::test_niggli[19] PASSED [ 54%]
> cell/test_niggli_op.py::test_niggli_op PASSED [ 54%]
> cell/test_standard_form.py::test_standard_form PASSED [ 54%]
> cell/test_supercell.py::test_supercell PASSED [ 54%]
> cell/test_supercell.py::test_bcc_to_cub_transformation PASSED [ 54%]
> cell/test_supercell.py::test_random_transformations PASSED [ 54%]
> cli/test_ag.py::test_ag PASSED [ 54%]
> cli/test_bandstructure.py::test_ase_bandstructure PASSED [ 55%]
> cli/test_bzplot.py::test_bzplot[3-dim] PASSED [ 55%]
> cli/test_bzplot.py::test_bzplot[2-dim] PASSED [ 55%]
> cli/test_bzplot.py::test_bzplot[1-dim] XPASS [ 55%]
> cli/test_complete.py::test_complete PASSED [ 55%]
> cli/test_convert.py::test_convert PASSED [ 55%]
> cli/test_diff.py::test_singleFile_falseCalc_multipleImages PASSED [ 55%]
> cli/test_diff.py::test_singleFile_trueCalc_multipleImages PASSED [ 55%]
> cli/test_diff.py::test_twoFiles_falseCalc_singleImage PASSED [ 55%]
> cli/test_diff.py::test_twoFiles_trueCalc_singleImage PASSED [ 55%]
> cli/test_diff.py::test_twoFiles_falseCalc_multipleImages PASSED [ 55%]
> cli/test_diff.py::test_twoFiles_trueCalc_multipleImages PASSED [ 55%]
> cli/test_diff.py::test_cli_opt PASSED [ 55%]
> cli/test_diff.py::test_template_functions PASSED [ 55%]
> cli/test_diff.py::test_template_classes PASSED [ 55%]
> cli/test_dimensionality.py::test_single[layer-False] PASSED [ 55%]
> cli/test_dimensionality.py::test_single[layer-True] PASSED [ 55%]
> cli/test_dimensionality.py::test_single[bulk-False] PASSED [ 55%]
> cli/test_dimensionality.py::test_single[bulk-True] PASSED [ 55%]
> cli/test_exec.py::test_exec_fail_withoutcode PASSED [ 55%]
> cli/test_exec.py::test_exec_atoms PASSED [ 56%]
> cli/test_exec.py::test_exec_index PASSED [ 56%]
> cli/test_exec.py::test_exec_images PASSED [ 56%]
> cli/test_exec.py::test_exec_file PASSED [ 56%]
> cli/test_info.py::test_info PASSED [ 56%]
> cli/test_info.py::test_info_formats PASSED [ 56%]
> cli/test_info.py::test_info_calculators PASSED [ 56%]
> cli/test_info.py::test_info_file_ok PASSED [ 56%]
> cli/test_info.py::test_info_file_fail PASSED [ 56%]
> constraints/test_CO2linear_Au111.py::test_au111[False] PASSED [ 56%]
> constraints/test_CO2linear_Au111.py::test_au111[True] PASSED [ 56%]
> constraints/test_external_force.py::test_external_force PASSED [ 56%]
> constraints/test_fix_bond_length_mic.py::test_fix_bond_length_mic[False] PASSED [ 56%]
> constraints/test_fix_bond_length_mic.py::test_fix_bond_length_mic[True] PASSED [ 56%]
> constraints/test_fixatoms.py::test_fixatoms PASSED [ 56%]
> constraints/test_fixbondlength_CO2_Au111.py::test_CO2_Au111[False] PASSED [ 56%]
> constraints/test_fixbondlength_CO2_Au111.py::test_CO2_Au111[True] PASSED [ 56%]
> constraints/test_fixbonds.py::test_fixbonds PASSED [ 56%]
> constraints/test_fixcom.py::test_fixcom PASSED [ 56%]
> constraints/test_fixinternals.py::test_fixinternals PASSED [ 56%]
> constraints/test_fixinternals.py::test_combos XFAIL [ 57%]
> constraints/test_fixinternals.py::test_index_shuffle PASSED [ 57%]
> constraints/test_fixinternals.py::test_combo_index_shuffle PASSED [ 57%]
> constraints/test_getindices.py::test_getindices PASSED [ 57%]
> constraints/test_hookean.py::test_hookean PASSED [ 57%]
> constraints/test_hookean_pbc.py::test_hookean_pbc PASSED [ 57%]
> constraints/test_main.py::test_main PASSED [ 57%]
> constraints/test_mirror.py::test_mirror PASSED [ 57%]
> constraints/test_negativeindex.py::test_negativeindex PASSED [ 57%]
> constraints/test_parameteric_constr.py::test_parameteric_constr PASSED [ 57%]
> constraints/test_repeat_FixAtoms.py::test_repeat_FixAtoms PASSED [ 57%]
> constraints/test_setpos.py::test_setpos PASSED [ 57%]
> db/test_cli.py::test_insert_into PASSED [ 57%]
> db/test_cli.py::test_analyse PASSED [ 57%]
> db/test_cli.py::test_show_values PASSED [ 57%]
> db/test_cli.py::test_table PASSED [ 57%]
> db/test_cli.py::test_table_csv PASSED [ 57%]
> db/test_cli.py::test_long PASSED [ 57%]
> db/test_db.py::test_db[json] PASSED [ 57%]
> db/test_db.py::test_db[db] PASSED [ 58%]
> db/test_db.py::test_db[postgresql] SKIPPED (could not import 'psycop...) [ 58%]
> db/test_db.py::test_db[mysql] SKIPPED (could not import 'pymysql': N...) [ 58%]
> db/test_db.py::test_db[mariadb] SKIPPED (could not import 'pymysql':...) [ 58%]
> db/test_db2.py::test_db2[testase.json] PASSED [ 58%]
> db/test_db2.py::test_db2[testase.db] PASSED [ 58%]
> db/test_db2.py::test_db2[postgresql] SKIPPED (could not import 'psyc...) [ 58%]
> db/test_db2.py::test_db2[mysql] SKIPPED (could not import 'pymysql':...) [ 58%]
> db/test_db2.py::test_db2[mariadb] SKIPPED (could not import 'pymysql...) [ 58%]
> db/test_db2.py::test_sqlite_user PASSED [ 58%]
> db/test_db_web.py::test_add_columns SKIPPED (could not import 'flask...) [ 58%]
> db/test_db_web.py::test_favicon SKIPPED (could not import 'flask': N...) [ 58%]
> db/test_db_web.py::test_db_web SKIPPED (could not import 'flask': No...) [ 58%]
> db/test_db_web.py::test_paging SKIPPED (could not import 'flask': No...) [ 58%]
> db/test_jsondb.py::test_jsondb PASSED [ 58%]
> db/test_metadata.py::test_metadata[md.json] PASSED [ 58%]
> db/test_metadata.py::test_metadata[md.db] PASSED [ 58%]
> db/test_mysql.py::test_connect SKIPPED (could not import 'pymysql': ...) [ 58%]
> db/test_mysql.py::test_write_read SKIPPED (could not import 'pymysql...) [ 58%]
> db/test_mysql.py::test_write_read_with_calculator SKIPPED (could not...) [ 58%]
> db/test_mysql.py::test_update SKIPPED (could not import 'pymysql': N...) [ 59%]
> db/test_mysql.py::test_delete SKIPPED (could not import 'pymysql': N...) [ 59%]
> db/test_mysql.py::test_read_write_bool_key_value_pair SKIPPED (could...) [ 59%]
> db/test_o2b2o.py::test_o2b2o PASSED [ 59%]
> db/test_sql_db_ext_tables.py::test_sql_db_ext_tables SKIPPED (could ...) [ 59%]
> db/test_sqlite.py::test_delete_vacuum PASSED [ 59%]
> db/test_sqlite.py::test_delete_vacuum_context PASSED [ 59%]
> db/test_sqlite.py::test_update_vacuum PASSED [ 59%]
> db/test_sqlite.py::test_update_vacuum_context PASSED [ 59%]
> db/test_table.py::test_hide_empty_columns PASSED [ 59%]
> db/test_update.py::test_db[x.json] PASSED [ 59%]
> db/test_update.py::test_db[x.db] PASSED [ 59%]
> dft/test_bandgap.py::test_bandgap PASSED [ 59%]
> dft/test_bee.py::test_bee[mBEEF] PASSED [ 59%]
> dft/test_bee.py::test_bee[BEEF-vdW] PASSED [ 59%]
> dft/test_bee.py::test_bee[mBEEF-vdW] PASSED [ 59%]
> dft/test_dos.py::test_dos PASSED [ 59%]
> dft/test_hex.py::test_hex PASSED [ 59%]
> dft/test_interpolate.py::test_interpolate PASSED [ 59%]
> dft/test_kpt_density_monkhorst_pack.py::test_mp PASSED [ 60%]
> dft/test_kpts_size_offsets.py::test_gamma_pt PASSED [ 60%]
> dft/test_kpts_size_offsets.py::test_222 PASSED [ 60%]
> dft/test_kpts_size_offsets.py::test_shape_from_density PASSED [ 60%]
> dft/test_kpts_size_offsets.py::test_shape_from_size PASSED [ 60%]
> dft/test_kpts_size_offsets.py::test_gamma_centering_from_density PASSED [ 60%]
> dft/test_kpts_size_offsets.py::test_gamma_centering_from_size PASSED [ 60%]
> dft/test_kpts_size_offsets.py::test_antigamma_centering_from_default_111 PASSED [ 60%]
> dft/test_kpts_size_offsets.py::test_density_with_irregular_shape PASSED [ 60%]
> dft/test_monoclinic.py::test_monoclinic PASSED [ 60%]
> emt/test_emt.py::test_emt PASSED [ 60%]
> emt/test_emt1.py::test_emt1 PASSED [ 60%]
> emt/test_emt2.py::test_emt2 PASSED [ 60%]
> emt/test_emt_h3o2m.py::test_emt_h3o2m PASSED [ 60%]
> emt/test_emt_stress.py::test_emt_stress PASSED [ 60%]
> fio/test_abinit.py::test_abinit_inputfile_roundtrip PASSED [ 60%]
> fio/test_abinit.py::test_read_abinit_output PASSED [ 60%]
> fio/test_abinit.py::test_parse_eig_with_fermiheader PASSED [ 60%]
> fio/test_abinit.py::test_parse_eig_without_fermiheader PASSED [ 60%]
> fio/test_abinit.py::test_match_kpt_header PASSED [ 60%]
> fio/test_ace.py::test_acemolecule_output PASSED [ 61%]
> fio/test_ace.py::test_acemolecule_input PASSED [ 61%]
> fio/test_aims_io.py::test_cartesian PASSED [ 61%]
> fio/test_aims_io.py::test_scaled PASSED [ 61%]
> fio/test_aims_io.py::test_scaled_wrapped PASSED [ 61%]
> fio/test_aims_io.py::test_parse_geometry_lines PASSED [ 61%]
> fio/test_animate.py::test_animate PASSED [ 61%]
> fio/test_atoms_bytes.py::test_format PASSED [ 61%]
> fio/test_cfg.py::test_cfg PASSED [ 61%]
> fio/test_cif.py::test_cif PASSED [ 61%]
> fio/test_cif.py::test_cif_icsd PASSED [ 61%]
> fio/test_cif.py::test_cif_loop_keys PASSED [ 61%]
> fio/test_cif.py::test_cif_writer_label_numbers PASSED [ 61%]
> fio/test_cif.py::test_cif_labels PASSED [ 61%]
> fio/test_cif.py::test_cifloop PASSED [ 61%]
> fio/test_cif.py::test_empty_or_atomless[] PASSED [ 61%]
> fio/test_cif.py::test_empty_or_atomless[data_dummy] PASSED [ 61%]
> fio/test_cif.py::test_empty_or_atomless_cifblock PASSED [ 61%]
> fio/test_cif.py::test_symbols_questionmark PASSED [ 61%]
> fio/test_cif.py::test_bad_occupancies PASSED [ 62%]
> fio/test_cif.py::test_spacegroup_named_setting[hexagonal-1] PASSED [ 62%]
> fio/test_cif.py::test_spacegroup_named_setting[trigonal-2] PASSED [ 62%]
> fio/test_cif.py::test_spacegroup_named_setting[rhombohedral-2] PASSED [ 62%]
> fio/test_cif.py::test_cif_roundtrip_periodic PASSED [ 62%]
> fio/test_cif.py::test_cif_roundtrip_nonperiodic PASSED [ 62%]
> fio/test_cif.py::test_cif_missingvector PASSED [ 62%]
> fio/test_cif.py::test_cif_roundtrip_mixed PASSED [ 62%]
> fio/test_cif.py::test_loop_with_space PASSED [ 62%]
> fio/test_cifblock.py::test_parse_cifloop_simple PASSED [ 62%]
> fio/test_cifblock.py::test_parse_cifloop_warn_duplicate_header PASSED [ 62%]
> fio/test_cifblock.py::test_parse_cifloop_incomplete PASSED [ 62%]
> fio/test_cifblock.py::test_cifloop_roundtrip PASSED [ 62%]
> fio/test_cifblock.py::test_repr PASSED [ 62%]
> fio/test_cifblock.py::test_mapping PASSED [ 62%]
> fio/test_cifblock.py::test_various PASSED [ 62%]
> fio/test_cifblock.py::test_deuterium PASSED [ 62%]
> fio/test_cml.py::test_ethane PASSED [ 62%]
> fio/test_cml.py::test_rutile PASSED [ 62%]
> fio/test_compression.py::test_get_compression PASSED [ 62%]
> fio/test_compression.py::test_compression_write_single[gz] PASSED [ 63%]
> fio/test_compression.py::test_compression_write_single[bz2] PASSED [ 63%]
> fio/test_compression.py::test_compression_write_single[xz] PASSED [ 63%]
> fio/test_compression.py::test_compression_read_write_single[gz] PASSED [ 63%]
> fio/test_compression.py::test_compression_read_write_single[bz2] PASSED [ 63%]
> fio/test_compression.py::test_compression_read_write_single[xz] PASSED [ 63%]
> fio/test_compression.py::test_compression_write_multiple[gz] PASSED [ 63%]
> fio/test_compression.py::test_compression_write_multiple[bz2] PASSED [ 63%]
> fio/test_compression.py::test_compression_write_multiple[xz] PASSED [ 63%]
> fio/test_compression.py::test_compression_read_write_multiple[gz] PASSED [ 63%]
> fio/test_compression.py::test_compression_read_write_multiple[bz2] PASSED [ 63%]
> fio/test_compression.py::test_compression_read_write_multiple[xz] PASSED [ 63%]
> fio/test_compression.py::test_modes[gz] PASSED [ 63%]
> fio/test_compression.py::test_modes[bz2] PASSED [ 63%]
> fio/test_compression.py::test_modes[xz] PASSED [ 63%]
> fio/test_dftb.py::test_read_dftb_genformat PASSED [ 63%]
> fio/test_dftb.py::test_read_dftb_explicit PASSED [ 63%]
> fio/test_dftb.py::test_read_dftb_lattice PASSED [ 63%]
> fio/test_dftb.py::test_read_dftb_velocities PASSED [ 63%]
> fio/test_dftb.py::test_write_dftb_velocities PASSED [ 63%]
> fio/test_dlp.py::test_dlp PASSED [ 64%]
> fio/test_dlp.py::test_dlp3 PASSED [ 64%]
> fio/test_dlp.py::test_dlp2 PASSED [ 64%]
> fio/test_dmol.py::test_dmol PASSED [ 64%]
> fio/test_elk.py::test_elk_in PASSED [ 64%]
> fio/test_elk.py::test_parse_eigval PASSED [ 64%]
> fio/test_elk.py::test_read_elk PASSED [ 64%]
> fio/test_eon_masses.py::test_eon_masses PASSED [ 64%]
> fio/test_eon_multi_image_read.py::test_eon PASSED [ 64%]
> fio/test_eon_readwrite.py::test_eon_readwrite PASSED [ 64%]
> fio/test_espresso.py::test_pw_input PASSED [ 64%]
> fio/test_espresso.py::test_get_atomic_species PASSED [ 64%]
> fio/test_espresso.py::test_pw_output PASSED [ 64%]
> fio/test_espresso.py::test_pw_parse_line PASSED [ 64%]
> fio/test_espresso.py::test_pw_results_required PASSED [ 64%]
> fio/test_espresso.py::test_pw_input_write PASSED [ 64%]
> fio/test_exciting.py::test_exciting_io PASSED [ 64%]
> fio/test_extxyz.py::test_array_shape PASSED [ 64%]
> fio/test_extxyz.py::test_comment PASSED [ 64%]
> fio/test_extxyz.py::test_sequence PASSED [ 65%]
> fio/test_extxyz.py::test_vec_cell PASSED [ 65%]
> fio/test_extxyz.py::test_read_slash PASSED [ 65%]
> fio/test_extxyz.py::test_read_struct PASSED [ 65%]
> fio/test_extxyz.py::test_complex_key_val PASSED [ 65%]
> fio/test_extxyz.py::test_write_multiple PASSED [ 65%]
> fio/test_extxyz.py::test_blank_comment PASSED [ 65%]
> fio/test_extxyz.py::test_escape PASSED [ 65%]
> fio/test_extxyz.py::test_stress PASSED [ 65%]
> fio/test_extxyz.py::test_json_scalars PASSED [ 65%]
> fio/test_extxyz.py::test_constraints[constraint0] PASSED [ 65%]
> fio/test_extxyz.py::test_constraints[constraint1] PASSED [ 65%]
> fio/test_extxyz.py::test_constraints[constraint2] PASSED [ 65%]
> fio/test_fileobj.py::test_write_to_obj_name PASSED [ 65%]
> fio/test_formats.py::test_no_such_file PASSED [ 65%]
> fio/test_formats.py::test_empty_file PASSED [ 65%]
> fio/test_formats.py::test_bad_format PASSED [ 65%]
> fio/test_gaussian.py::test_read_write_gaussian_cartesian SKIPPED (us...) [ 65%]
> fio/test_gaussian.py::test_read_write_gaussian_cartesian_basis_set SKIPPED [ 65%]
> fio/test_gaussian.py::test_read_write_gaussian_zmatrix SKIPPED (use ...) [ 65%]
> fio/test_gaussian.py::test_incorrect_mol_spec PASSED [ 66%]
> fio/test_gaussian.py::test_read_gaussian_in_errors[unsupported_file0] PASSED [ 66%]
> fio/test_gaussian.py::test_read_gaussian_in_errors[unsupported_file1] PASSED [ 66%]
> fio/test_gaussian.py::test_read_gaussian_in_errors[unsupported_file2] PASSED [ 66%]
> fio/test_gaussian.py::test_read_gaussian_in_command PASSED [ 66%]
> fio/test_gaussian.py::test_write_gaussian_calc SKIPPED (use --calcul...) [ 66%]
> fio/test_gaussian.py::test_read_gaussian_regex PASSED [ 66%]
> fio/test_gaussian_out.py::test_match_magic PASSED [ 66%]
> fio/test_gaussian_out.py::test_gaussian_out PASSED [ 66%]
> fio/test_gen.py::test_gen[gen-None-False] PASSED [ 66%]
> fio/test_gen.py::test_gen[gen-None-pbc1] PASSED [ 66%]
> fio/test_gen.py::test_gen[gen-None-True] PASSED [ 66%]
> fio/test_gen.py::test_gen[gen-cell1-False] PASSED [ 66%]
> fio/test_gen.py::test_gen[gen-cell1-pbc1] PASSED [ 66%]
> fio/test_gen.py::test_gen[gen-cell1-True] PASSED [ 66%]
> fio/test_gen.py::test_gen[dftb-None-False] PASSED [ 66%]
> fio/test_gen.py::test_gen[dftb-None-pbc1] PASSED [ 66%]
> fio/test_gen.py::test_gen[dftb-None-True] PASSED [ 66%]
> fio/test_gen.py::test_gen[dftb-cell1-False] PASSED [ 66%]
> fio/test_gen.py::test_gen[dftb-cell1-pbc1] PASSED [ 67%]
> fio/test_gen.py::test_gen[dftb-cell1-True] PASSED [ 67%]
> fio/test_gen.py::test_gen_multiple PASSED [ 67%]
> fio/test_gpaw.py::test_gpaw_output PASSED [ 67%]
> fio/test_gpumd.py::test_read_gpumd_input PASSED [ 67%]
> fio/test_gpumd.py::test_load_gpumd_input PASSED [ 67%]
> fio/test_gpumd.py::test_gpumd_input_write PASSED [ 67%]
> fio/test_info.py::test_atoms_info_in_traj PASSED [ 67%]
> fio/test_ioformats.py::test_manually PASSED [ 67%]
> fio/test_ioformats.py::test_ioformat[abinit-in] PASSED [ 67%]
> fio/test_ioformats.py::test_ioformat[abinit-out] PASSED [ 67%]
> fio/test_ioformats.py::test_ioformat[aims] PASSED [ 67%]
> fio/test_ioformats.py::test_ioformat[aims-output] PASSED [ 67%]
> fio/test_ioformats.py::test_ioformat[bundletrajectory] PASSED [ 67%]
> fio/test_ioformats.py::test_ioformat[castep-castep] PASSED [ 67%]
> fio/test_ioformats.py::test_ioformat[castep-cell] PASSED [ 67%]
> fio/test_ioformats.py::test_ioformat[castep-geom] PASSED [ 67%]
> fio/test_ioformats.py::test_ioformat[castep-md] PASSED [ 67%]
> fio/test_ioformats.py::test_ioformat[castep-phonon] PASSED [ 67%]
> fio/test_ioformats.py::test_ioformat[cfg] PASSED [ 67%]
> fio/test_ioformats.py::test_ioformat[cif] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[cmdft] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[cml] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[cp2k-dcd] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[cp2k-restart] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[crystal] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[cube] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[dacapo-text] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[db] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[dftb] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[dlp4] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[dlp-history] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[dmol-arc] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[dmol-car] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[dmol-incoor] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[elk] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[elk-in] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[eon] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[eps] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[espresso-in] PASSED [ 68%]
> fio/test_ioformats.py::test_ioformat[espresso-out] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[exciting] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[extxyz] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[findsym] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[gamess-us-out] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[gamess-us-in] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[gamess-us-punch] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[gaussian-in] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[gaussian-out] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[acemolecule-out] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[acemolecule-input] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[gen] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[gif] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[gpaw-out] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[gpumd] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[gpw] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[gromacs] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[gromos] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[html] PASSED [ 69%]
> fio/test_ioformats.py::test_ioformat[json] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[jsv] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[lammps-dump-text] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[lammps-dump-binary] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[lammps-data] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[magres] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[mol] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[mp4] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[mustem] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[mysql] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[netcdftrajectory] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[nomad-json] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[nwchem-in] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[nwchem-out] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[octopus-in] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[proteindatabank] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[png] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[postgresql] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[pov] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[prismatic] PASSED [ 70%]
> fio/test_ioformats.py::test_ioformat[py] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[sys] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[qbox] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[res] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[rmc6f] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[sdf] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[siesta-xv] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[struct] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[struct_out] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[traj] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[turbomole] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[turbomole-gradient] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[v-sim] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[vasp] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[vasp-out] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[vasp-xdatcar] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[vasp-xml] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[vti] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[vtu] PASSED [ 71%]
> fio/test_ioformats.py::test_ioformat[wout] PASSED [ 72%]
> fio/test_ioformats.py::test_ioformat[x3d] PASSED [ 72%]
> fio/test_ioformats.py::test_ioformat[xsd] PASSED [ 72%]
> fio/test_ioformats.py::test_ioformat[xsf] PASSED [ 72%]
> fio/test_ioformats.py::test_ioformat[xtd] PASSED [ 72%]
> fio/test_ioformats.py::test_ioformat[xyz] PASSED [ 72%]
> fio/test_iread_path.py::test_iread_path PASSED [ 72%]
> fio/test_json_arrays.py::test_json_arrays PASSED [ 72%]
> fio/test_jsonio.py::test_jsonio PASSED [ 72%]
> fio/test_jsonio.py::test_dict_with_int_key PASSED [ 72%]
> fio/test_jsonio_atoms.py::test_jsonio_atoms PASSED [ 72%]
> fio/test_lammpsdump.py::test_recognize_lammpsdump[ITEM: TIMESTEP] PASSED [ 72%]
> fio/test_lammpsdump.py::test_recognize_lammpsdump[anything\nITEM: TIMESTEP\nanything] PASSED [ 72%]
> fio/test_lammpsdump.py::test_lammpsdump_order PASSED [ 72%]
> fio/test_lammpsdump.py::test_lammpsdump_element PASSED [ 72%]
> fio/test_lammpsdump.py::test_lammpsdump_errors PASSED [ 72%]
> fio/test_lammpsdump.py::test_lammpsdump_position_reading[xs ys zs-True] PASSED [ 72%]
> fio/test_lammpsdump.py::test_lammpsdump_position_reading[xsu ysu zsu-True] PASSED [ 72%]
> fio/test_lammpsdump.py::test_lammpsdump_position_reading[x y z-False] PASSED [ 72%]
> fio/test_lammpsdump.py::test_lammpsdump_position_reading[xu yu zu-False] PASSED [ 72%]
> fio/test_lammpsdump.py::test_lammpsdump_bounds[pp pp pp-expected0] PASSED [ 73%]
> fio/test_lammpsdump.py::test_lammpsdump_bounds[ss mm ff-expected1] PASSED [ 73%]
> fio/test_lammpsdump.py::test_lammpsdump_bounds[fs sm mf-expected2] PASSED [ 73%]
> fio/test_lammpsdump.py::test_lammpsdump_bounds[sf ms ff-expected3] PASSED [ 73%]
> fio/test_lammpsdump.py::test_lammpsdump_bounds[pp ms ff-expected4] PASSED [ 73%]
> fio/test_lammpsdump.py::test_lammpsdump_bounds[ff pp ff-expected5] PASSED [ 73%]
> fio/test_lammpsdump.py::test_lammpsdump_bounds[ff mm pp-expected6] PASSED [ 73%]
> fio/test_lammpsdump.py::test_lammpsdump_bounds[pp ff pp-expected7] PASSED [ 73%]
> fio/test_magmom.py::test_magmom PASSED [ 73%]
> fio/test_magres.py::test_magres PASSED [ 73%]
> fio/test_match_magic.py::test_match_magic PASSED [ 73%]
> fio/test_mustem.py::test_mustem_several_elements PASSED [ 73%]
> fio/test_mustem.py::test_mustem_single_elements PASSED [ 73%]
> fio/test_netcdftrajectory.py::test_netcdftrajectory PASSED [ 73%]
> fio/test_netcdftrajectory.py::test_netcdf_with_variable_atomic_numbers PASSED [ 73%]
> fio/test_netcdftrajectory.py::test_netcdf_with_nonconsecutive_index PASSED [ 73%]
> fio/test_netcdftrajectory.py::test_types_to_numbers_argument PASSED [ 73%]
> fio/test_nomad.py::test_nomad PASSED [ 73%]
> fio/test_nwchem.py::test_nwchem PASSED [ 73%]
> fio/test_oi.py::test_ioformat[abinit-in] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[abinit-out] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[acemolecule-input] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[acemolecule-out] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[aims] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[aims-output] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[bundletrajectory] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[castep-castep] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[castep-cell] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[castep-geom] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[castep-md] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[castep-phonon] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[cfg] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[cif] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[cmdft] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[cml] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[cp2k-dcd] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[cp2k-restart] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[crystal] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[cube] PASSED [ 74%]
> fio/test_oi.py::test_ioformat[dacapo-text] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[db] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[dlp-history] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[dlp4] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[elk] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[elk-in] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[eps] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[espresso-in] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[espresso-out] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[exciting] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[extxyz] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[findsym] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[gamess-us-in] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[gamess-us-out] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[gamess-us-punch] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[gaussian-in] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[gaussian-out] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[gen] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[gpaw-out] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[gpumd] PASSED [ 75%]
> fio/test_oi.py::test_ioformat[gpw] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[gromacs] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[gromos] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[html] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[json] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[jsv] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[lammps-dump-binary] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[lammps-dump-text] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[magres] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[mol] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[netcdftrajectory] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[nomad-json] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[nwchem-in] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[nwchem-out] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[octopus-in] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[png] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[pov] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[proteindatabank] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[py] PASSED [ 76%]
> fio/test_oi.py::test_ioformat[qbox] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[res] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[rmc6f] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[sdf] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[siesta-xv] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[struct] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[struct_out] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[sys] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[traj] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[turbomole] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[turbomole-gradient] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[vasp] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[vasp-out] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[vasp-xdatcar] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[vasp-xml] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[wout] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[x3d] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[xsd] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[xsf] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[xtd] PASSED [ 77%]
> fio/test_oi.py::test_ioformat[xyz] PASSED [ 78%]
> fio/test_oldtraj.py::test_oldtraj PASSED [ 78%]
> fio/test_openmx.py::test_openmx_out PASSED [ 78%]
> fio/test_openmx.py::test_openmx_read_eigenvalues PASSED [ 78%]
> fio/test_opls.py::test_opls_write_lammps PASSED [ 78%]
> fio/test_parallel.py::test_parallel PASSED [ 78%]
> fio/test_pdb_cell_io.py::test_pdb_cell_io PASSED [ 78%]
> fio/test_pdb_extra.py::test_pdb_read PASSED [ 78%]
> fio/test_pdb_extra.py::test_pdb_read_with_arrays PASSED [ 78%]
> fio/test_pickle_bundle_trajectory.py::test_raises PASSED [ 78%]
> fio/test_pickle_bundle_trajectory.py::test_write_read_pickle PASSED [ 78%]
> fio/test_pickle_bundle_trajectory.py::test_write_read_bundle XFAIL (...) [ 78%]
> fio/test_pickle_bundle_trajectory.py::test_append_pickle PASSED [ 78%]
> fio/test_pickle_bundle_trajectory.py::test_append_bundle XFAIL (same...) [ 78%]
> fio/test_pickle_bundle_trajectory.py::test_old_trajectory_conversion_utility PASSED [ 78%]
> fio/test_pickle_bundle_trajectory.py::test_bundletrajectory_info PASSED [ 78%]
> fio/test_povray.py::test_povray_io PASSED [ 78%]
> fio/test_povray.py::test_povray_highorder PASSED [ 78%]
> fio/test_povray.py::test_deprecated PASSED [ 78%]
> fio/test_prismatic.py::test_write_read_cycle_xyz_prismatic PASSED [ 79%]
> fio/test_prismatic.py::test_write_error PASSED [ 79%]
> fio/test_pycodcif_read.py::test_pycodcif PASSED [ 79%]
> fio/test_qbox.py::test_read_output PASSED [ 79%]
> fio/test_qbox.py::test_format PASSED [ 79%]
> fio/test_readwrite_errors.py::test_readwrite_errors PASSED [ 79%]
> fio/test_readwrite_errors.py::test_parse_filename_with_at_in_ext PASSED [ 79%]
> fio/test_readwrite_errors.py::test_parse_filename_with_at_in_path PASSED [ 79%]
> fio/test_readwrite_errors.py::test_parse_filename_no_ext PASSED [ 79%]
> fio/test_readwrite_errors.py::test_parse_filename_with_at_no_ext PASSED [ 79%]
> fio/test_readwrite_errors.py::test_parse_filename_bad_slice PASSED [ 79%]
> fio/test_readwrite_errors.py::test_parse_filename_db_entry PASSED [ 79%]
> fio/test_readwrite_errors.py::test_parse_filename_do_not_split PASSED [ 79%]
> fio/test_res.py::test_res PASSED [ 79%]
> fio/test_rmc6f.py::test_rmc6f_read PASSED [ 79%]
> fio/test_rmc6f.py::test_rmc6f_write PASSED [ 79%]
> fio/test_rmc6f.py::test_rmc6f_write_with_order PASSED [ 79%]
> fio/test_rmc6f.py::test_rmc6f_write_with_triclinic_system PASSED [ 79%]
> fio/test_rmc6f.py::test_rmc6f_read_construct_regex PASSED [ 79%]
> fio/test_rmc6f.py::test_rmc6f_read_line_of_atoms_section_style_no_labels PASSED [ 79%]
> fio/test_rmc6f.py::test_rmc6f_read_line_of_atoms_section_style_labels PASSED [ 80%]
> fio/test_rmc6f.py::test_rmc6f_read_line_of_atoms_section_style_magnetic PASSED [ 80%]
> fio/test_rmc6f.py::test_rmc6f_read_process_rmc6f_lines_to_pos_and_cell PASSED [ 80%]
> fio/test_rmc6f.py::test_rmc6f_read_process_rmc6f_lines_to_pos_and_cell_padded_whitespace PASSED [ 80%]
> fio/test_rmc6f.py::test_rmc6f_write_output_column_format PASSED [ 80%]
> fio/test_rmc6f.py::test_rmc6f_write_output PASSED [ 80%]
> fio/test_siesta.py::test_read_struct_out PASSED [ 80%]
> fio/test_siesta.py::test_read_fdf PASSED [ 80%]
> fio/test_siesta.py::test_read_xv PASSED [ 80%]
> fio/test_traj_bytesio.py::test_traj_bytesio PASSED [ 80%]
> fio/test_trajectory.py::test_trajectory PASSED [ 80%]
> fio/test_trajectory.py::test_append_nonexistent_file PASSED [ 80%]
> fio/test_trajectory.py::test_only_energy PASSED [ 80%]
> fio/test_trajectory.py::test_constraint_and_momenta PASSED [ 80%]
> fio/test_trajectory_heterogeneous.py::test_trajectory_heterogeneous PASSED [ 80%]
> fio/test_turbomole.py::test_turbomole PASSED [ 80%]
> fio/test_ulm.py::test_open_anypathlike PASSED [ 80%]
> fio/test_ulm.py::test_ulm PASSED [ 80%]
> fio/test_ulm.py::test_append PASSED [ 80%]
> fio/test_ulm.py::test_ulm_copy PASSED [ 81%]
> fio/test_ulm_dummy.py::test_dummy_write PASSED [ 81%]
> fio/test_v_sim.py::test_v_sim PASSED [ 81%]
> fio/test_vasp_structure.py::TestXdatcarRoundtrip::test_roundtrip PASSED [ 81%]
> fio/test_vasp_structure.py::TestXdatcarRoundtrip::test_roundtrip_single_atoms PASSED [ 81%]
> fio/test_vasp_structure.py::TestXdatcarRoundtrip::test_typeerror PASSED [ 81%]
> fio/test_vasp_structure.py::test_wrap PASSED [ 81%]
> fio/test_wout.py::test_wout PASSED [ 81%]
> fio/test_wout.py::test_wout_all PASSED [ 81%]
> fio/test_xsd_bond.py::test_xsd_bond PASSED [ 81%]
> fio/test_xsf_spec.py::test_xsf_spec PASSED [ 81%]
> fio/test_xyz.py::test_single_write_and_read PASSED [ 81%]
> fio/test_xyz.py::test_single_write_with_forces PASSED [ 81%]
> fio/test_xyz.py::test_single_write_and_read_with_comment PASSED [ 81%]
> fio/test_xyz.py::test_single_write_with_newline_comment[xyz] PASSED [ 81%]
> fio/test_xyz.py::test_single_write_with_newline_comment[extxyz] PASSED [ 81%]
> fio/test_xyz.py::test_multiple_write_and_read PASSED [ 81%]
> forcefields/test_acn.py::test_acn PASSED [ 81%]
> forcefields/test_aic.py::test_aic PASSED [ 81%]
> forcefields/test_combine_mm.py::test_combine_mm PASSED [ 81%]
> forcefields/test_combine_mm2.py::test_combine_mm2 PASSED [ 82%]
> forcefields/test_counterions.py::test_counterions PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_qm_buffer_mask PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_qm_pbc[kwargs0] PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_qm_pbc[kwargs1] PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_qm_pbc[kwargs2] PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_qm_pbc[kwargs3] PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_qm_pbc[kwargs4] PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_qm_pbc[kwargs5] PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_qm_pbc[kwargs6] PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_qm_pbc[kwargs7] PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_rescaled_calculator PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_forceqmmm PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_export_xyz PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_set_masks_from_region PASSED [ 82%]
> forcefields/test_forceqmmm.py::test_import_xyz PASSED [ 82%]
> forcefields/test_qmmm.py::test_qmmm PASSED [ 82%]
> forcefields/test_qmmm_acn.py::test_qmmm_acn PASSED [ 82%]
> forcefields/test_rattle.py::test_rattle PASSED [ 82%]
> forcefields/test_rattle_linear.py::test_rattle_linear PASSED [ 82%]
> forcefields/test_tip4p.py::test_tip4p PASSED [ 83%]
> forcefields/test_tipnp.py::test_tipnp PASSED [ 83%]
> ga/test_add_candidates.py::test_add_candidates PASSED [ 83%]
> ga/test_basic_example_main_run.py::test_basic_example_main_run[0] PASSED [ 83%]
> ga/test_bulk_operators.py::test_bulk_operators[0] PASSED [ 83%]
> ga/test_chain_operators.py::test_chain_operators[0] PASSED [ 83%]
> ga/test_create_database.py::test_create_database PASSED [ 83%]
> ga/test_cutandsplicepairing.py::test_cutandsplicepairing[0] PASSED [ 83%]
> ga/test_database_logic.py::test_database_logic[0] PASSED [ 83%]
> ga/test_element_operators.py::test_element_operators[0] PASSED [ 83%]
> ga/test_film_operators.py::test_film_operators[0] PASSED [ 83%]
> ga/test_mutations.py::test_mutations[0] PASSED [ 83%]
> ga/test_particle_comparators.py::test_particle_comparators[0] PASSED [ 83%]
> ga/test_particle_operators.py::test_particle_operators[0] PASSED [ 83%]
> ga/test_slab_operators.py::test_cut_splice[0] PASSED [ 83%]
> ga/test_slab_operators.py::test_random_composition_mutation[0] PASSED [ 83%]
> ga/test_slab_operators.py::test_random_element_mutation[0] PASSED [ 83%]
> ga/test_slab_operators.py::test_neighborhood_element_mutation[0] PASSED [ 83%]
> ga/test_slab_operators.py::test_random_permutation[0] PASSED [ 83%]
> ga/test_standardcomparator.py::test_standardcomparator PASSED [ 84%]
> ga/test_utilities.py::test_utilities PASSED [ 84%]
> gui/test_run.py::test_nanotube SKIPPED (no display) [ 84%]
> gui/test_run.py::test_nanoparticle SKIPPED (no display) [ 84%]
> gui/test_run.py::test_color SKIPPED (no display) [ 84%]
> gui/test_run.py::test_settings SKIPPED (no display) [ 84%]
> gui/test_run.py::test_rotate SKIPPED (no display) [ 84%]
> gui/test_run.py::test_open_and_save SKIPPED (no display) [ 84%]
> gui/test_run.py::test_export_graphics[None] SKIPPED (no display) [ 84%]
> gui/test_run.py::test_export_graphics[output.png] SKIPPED (no display) [ 84%]
> gui/test_run.py::test_export_graphics[output.eps] SKIPPED (no display) [ 84%]
> gui/test_run.py::test_export_graphics[output.pov] SKIPPED (no display) [ 84%]
> gui/test_run.py::test_export_graphics[output.traj] SKIPPED (no display) [ 84%]
> gui/test_run.py::test_export_graphics[output.traj at 0] SKIPPED (no dis...) [ 84%]
> gui/test_run.py::test_fracocc SKIPPED (no display) [ 84%]
> gui/test_run.py::test_povray SKIPPED (no display) [ 84%]
> gui/test_run.py::test_select_atoms SKIPPED (no display) [ 84%]
> gui/test_run.py::test_modify_element SKIPPED (no display) [ 84%]
> gui/test_run.py::test_modify_tag SKIPPED (no display) [ 84%]
> gui/test_run.py::test_modify_magmom SKIPPED (no display) [ 84%]
> gui/test_run.py::test_repeat SKIPPED (no display) [ 85%]
> gui/test_run.py::test_surface SKIPPED (no display) [ 85%]
> gui/test_run.py::test_movie SKIPPED (no display) [ 85%]
> gui/test_run.py::test_reciprocal SKIPPED (no display) [ 85%]
> gui/test_run.py::test_bad_reciprocal SKIPPED (no display) [ 85%]
> gui/test_run.py::test_add_atoms SKIPPED (no display) [ 85%]
> gui/test_run.py::test_cell_editor SKIPPED (no display) [ 85%]
> gui/test_run.py::test_constrain SKIPPED (no display) [ 85%]
> gui/test_run.py::test_quickinfo[atoms0] SKIPPED (no display) [ 85%]
> gui/test_run.py::test_quickinfo[atoms1] SKIPPED (no display) [ 85%]
> gui/test_run.py::test_quickinfo[atoms2] SKIPPED (no display) [ 85%]
> gui/test_run.py::test_quickinfo[atoms3] SKIPPED (no display) [ 85%]
> gui/test_run.py::test_clipboard_copy SKIPPED (no display) [ 85%]
> gui/test_run.py::test_clipboard_cut_paste SKIPPED (no display) [ 85%]
> gui/test_run.py::test_clipboard_paste_onto_empty SKIPPED (no display) [ 85%]
> gui/test_run.py::test_clipboard_paste_onto_existing SKIPPED (no display) [ 85%]
> gui/test_run.py::test_clipboard_paste_invalid[] SKIPPED (no display) [ 85%]
> gui/test_run.py::test_clipboard_paste_invalid[invalid_atoms] SKIPPED [ 85%]
> gui/test_run.py::test_clipboard_paste_invalid[[1, 2, 3]] SKIPPED (no...) [ 85%]
> gui/test_run.py::test_callbacks SKIPPED (no display) [ 86%]
> lammpsdata/test_lammpsdata_read.py::test_lammpsdata_read PASSED [ 86%]
> md/test_CO2linear_Au111_langevin.py::test_CO2linear_Au111_langevin PASSED [ 86%]
> md/test_ce_curvature.py::test_curvature1 PASSED [ 86%]
> md/test_ce_curvature.py::test_curvature2 PASSED [ 86%]
> md/test_ce_logging.py::test_logging PASSED [ 86%]
> md/test_ce_potentiostat.py::test_potentiostat PASSED [ 86%]
> md/test_ce_potentiostat.py::test_potentiostat_no_fs PASSED [ 86%]
> md/test_fixrotation.py::test_fixrotation_asap SKIPPED (could not imp...) [ 86%]
> md/test_idealgas.py::test_idealgas PASSED [ 86%]
> md/test_langevin_switching.py::test_langevin_switching PASSED [ 86%]
> md/test_maxwellboltzmann.py::test_maxwellboltzmann PASSED [ 86%]
> md/test_md.py::test_md PASSED [ 86%]
> md/test_md_logger.py::test_optimizer[FIRE] PASSED [ 86%]
> md/test_md_logger.py::test_optimizer[BFGS] PASSED [ 86%]
> md/test_md_logger.py::test_md[cls_and_kwargs0] PASSED [ 86%]
> md/test_md_logger.py::test_md[cls_and_kwargs1] PASSED [ 86%]
> md/test_md_logger_interval.py::test_optimization_log_and_trajectory_length[FIRE] PASSED [ 86%]
> md/test_md_logger_interval.py::test_optimization_log_and_trajectory_length[BFGS] PASSED [ 86%]
> md/test_md_logger_interval.py::test_md_log_and_trajectory_length[VelocityVerlet-kwargs0-1] PASSED [ 86%]
> md/test_md_logger_interval.py::test_md_log_and_trajectory_length[VelocityVerlet-kwargs0-2] PASSED [ 87%]
> md/test_md_logger_interval.py::test_md_log_and_trajectory_length[Langevin-kwargs1-1] PASSED [ 87%]
> md/test_md_logger_interval.py::test_md_log_and_trajectory_length[Langevin-kwargs1-2] PASSED [ 87%]
> md/test_nvt_npt.py::test_nvtberendsen SKIPPED (could not import 'asa...) [ 87%]
> md/test_nvt_npt.py::test_nptberendsen SKIPPED (could not import 'asa...) [ 87%]
> md/test_nvt_npt.py::test_npt SKIPPED (could not import 'asap3': No m...) [ 87%]
> md/test_phonon_md_init.py::test_phonon_md_init SKIPPED (could not im...) [ 87%]
> md/test_velocity_distribution.py::test_stationary PASSED [ 87%]
> md/test_velocity_distribution.py::test_stationary_propagate PASSED [ 87%]
> md/test_velocity_distribution.py::test_zero_rotation PASSED [ 87%]
> md/test_verlet_thermostats_asap.py::test_verlet_thermostats_asap SKIPPED [ 87%]
> neb/test_COCu111.py::test_COCu111 PASSED [ 87%]
> neb/test_COCu111_2.py::test_COCu111_2 PASSED [ 87%]
> neb/test_autoneb.py::test_autoneb SKIPPED (could not import 'asap3':...) [ 87%]
> neb/test_dynamic_neb.py::test_dynamic_neb PASSED [ 87%]
> neb/test_idpp.py::test_idpp PASSED [ 87%]
> neb/test_interpolate_images.py::test_interpolate_images_default PASSED [ 87%]
> neb/test_interpolate_images.py::test_interpolate_images_fixed PASSED [ 87%]
> neb/test_interpolate_images.py::test_interpolate_images_scaled_coord PASSED [ 87%]
> neb/test_interpolate_images.py::test_interpolate_images_cell PASSED [ 87%]
> neb/test_interpolate_images.py::test_interpolate_images_cell_default_interpolate_cell_scaled_coord PASSED [ 88%]
> neb/test_neb_tr.py::test_neb_tr PASSED [ 88%]
> neb/test_precon_neb.py::test_neb_methods[aseneb-BFGS-None-None] PASSED [ 88%]
> neb/test_precon_neb.py::test_neb_methods[improvedtangent-BFGS-None-None] PASSED [ 88%]
> neb/test_precon_neb.py::test_neb_methods[spline-NEBOptimizer-None-ODE] PASSED [ 88%]
> neb/test_precon_neb.py::test_neb_methods[string-NEBOptimizer-Exp-ODE] PASSED [ 88%]
> neb/test_precon_neb.py::test_neb_optimizers[ODE] PASSED [ 88%]
> neb/test_precon_neb.py::test_neb_optimizers[static] PASSED [ 88%]
> neb/test_precon_neb.py::test_precon_initialisation PASSED [ 88%]
> neb/test_precon_neb.py::test_single_precon_initialisation PASSED [ 88%]
> neb/test_precon_neb.py::test_precon_assembly PASSED [ 88%]
> neb/test_precon_neb.py::test_spline_fit PASSED [ 88%]
> neb/test_precon_neb.py::test_integrate_forces PASSED [ 88%]
> neb/test_shared_calculator_neb.py::test_get_neb_method PASSED [ 88%]
> neb/test_shared_calculator_neb.py::TestNEB::test_deprecations PASSED [ 88%]
> neb/test_shared_calculator_neb.py::TestNEB::test_neb_default PASSED [ 88%]
> neb/test_shared_calculator_neb.py::TestNEB::test_raising_parallel_errors PASSED [ 88%]
> neb/test_shared_calculator_neb.py::TestNEB::test_no_shared_calc PASSED [ 88%]
> neb/test_shared_calculator_neb.py::TestNEB::test_init_checks PASSED [ 88%]
> neb/test_shared_calculator_neb.py::TestNEB::test_freeze_method PASSED [ 89%]
> neighbor/test_neighbor.py::test_supercell PASSED [ 89%]
> neighbor/test_neighbor.py::test_H2 PASSED [ 89%]
> neighbor/test_neighbor.py::test_H2_shape_and_type PASSED [ 89%]
> neighbor/test_neighbor.py::test_fcc PASSED [ 89%]
> neighbor/test_neighbor.py::test_empty_neighbor_list PASSED [ 89%]
> neighbor/test_neighbor.py::test_hexagonal_cell_and_large_cutoff PASSED [ 89%]
> neighbor/test_neighbor.py::test_small_cell_and_large_cutoff PASSED [ 89%]
> neighbor/test_neighbor_initialization.py::test_neighborlist_initialization PASSED [ 89%]
> neighbor/test_neighbor_kernel.py::test_neighbor_kernel PASSED [ 89%]
> optimize/test_bad_restart.py::test_bad_restart PASSED [ 89%]
> optimize/test_fire.py::test_fire PASSED [ 89%]
> optimize/test_minimahop.py::test_minimahop SKIPPED (could not import...) [ 89%]
> optimize/test_optimizers.py::test_optimize[MDMin] PASSED [ 89%]
> optimize/test_optimizers.py::test_optimize[FIRE] PASSED [ 89%]
> optimize/test_optimizers.py::test_optimize[LBFGS] PASSED [ 89%]
> optimize/test_optimizers.py::test_optimize[LBFGSLineSearch] PASSED [ 89%]
> optimize/test_optimizers.py::test_optimize[BFGSLineSearch] PASSED [ 89%]
> optimize/test_optimizers.py::test_optimize[BFGS] PASSED [ 89%]
> optimize/test_optimizers.py::test_optimize[GoodOldQuasiNewton] PASSED [ 89%]
> optimize/test_optimizers.py::test_optimize[GPMin] PASSED [ 90%]
> optimize/test_optimizers.py::test_optimize[SciPyFminCG] PASSED [ 90%]
> optimize/test_optimizers.py::test_optimize[SciPyFminBFGS] PASSED [ 90%]
> optimize/test_optimizers.py::test_optimize[PreconLBFGS] PASSED [ 90%]
> optimize/test_optimizers.py::test_optimize[PreconFIRE] PASSED [ 90%]
> optimize/test_optimizers.py::test_optimize[Berny] SKIPPED (could not...) [ 90%]
> optimize/test_optimizers.py::test_optimize[ODE12r] PASSED [ 90%]
> optimize/test_optimizers.py::test_optimize[PreconODE12r] PASSED [ 90%]
> optimize/test_replay.py::test_replay PASSED [ 90%]
> precon/test_amin.py::test_precon_amin PASSED [ 90%]
> precon/test_ff_and_precon_c60.py::test_opt_with_precon PASSED [ 90%]
> precon/test_lbfgs.py::test_preconlbfgs PASSED [ 90%]
> precon/test_precon_assembly.py::test_assembly_ref_atoms[None] PASSED [ 90%]
> precon/test_precon_assembly.py::test_assembly_ref_atoms[C1] PASSED [ 90%]
> precon/test_precon_assembly.py::test_assembly_ref_atoms[Exp] PASSED [ 90%]
> precon/test_precon_assembly.py::test_assembly_ref_atoms[Pfrommer] PASSED [ 90%]
> precon/test_precon_assembly.py::test_assembly_ref_atoms[FF] PASSED [ 90%]
> precon/test_precon_assembly.py::test_assembly_ref_atoms[Exp_FF] PASSED [ 90%]
> precon/test_precon_assembly.py::test_assembly_atoms[None] PASSED [ 90%]
> precon/test_precon_assembly.py::test_assembly_atoms[C1] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_atoms[Exp] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_atoms[Pfrommer] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_atoms[FF] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_atoms[Exp_FF] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_var_cell[None] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_var_cell[C1] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_var_cell[Exp] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_var_cell[Pfrommer] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_var_cell[FF] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_var_cell[Exp_FF] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_fixed_atoms[None] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_fixed_atoms[C1] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_fixed_atoms[Exp] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_fixed_atoms[Pfrommer] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_fixed_atoms[FF] PASSED [ 91%]
> precon/test_precon_assembly.py::test_assembly_fixed_atoms[Exp_FF] PASSED [ 91%]
> precon/test_precon_assembly.py::test_apply_atoms[None] PASSED [ 91%]
> precon/test_precon_assembly.py::test_apply_atoms[C1] PASSED [ 91%]
> precon/test_precon_assembly.py::test_apply_atoms[Exp] PASSED [ 91%]
> precon/test_precon_assembly.py::test_apply_atoms[Pfrommer] PASSED [ 92%]
> precon/test_precon_assembly.py::test_apply_atoms[FF] PASSED [ 92%]
> precon/test_precon_assembly.py::test_apply_atoms[Exp_FF] PASSED [ 92%]
> precon/test_precon_assembly.py::test_apply_fixed_atoms[None] PASSED [ 92%]
> precon/test_precon_assembly.py::test_apply_fixed_atoms[C1] PASSED [ 92%]
> precon/test_precon_assembly.py::test_apply_fixed_atoms[Exp] PASSED [ 92%]
> precon/test_precon_assembly.py::test_apply_fixed_atoms[Pfrommer] PASSED [ 92%]
> precon/test_precon_assembly.py::test_apply_fixed_atoms[FF] PASSED [ 92%]
> precon/test_precon_assembly.py::test_apply_fixed_atoms[Exp_FF] PASSED [ 92%]
> precon/test_smallcell.py::test_precon_warn PASSED [ 92%]
> precon/test_smallcell.py::test_precon_nowarn PASSED [ 92%]
> precon/test_unitcellfilter.py::test_precon PASSED [ 92%]
> spectrum/test_doscollection.py::TestDOSCollection::test_sequence[0] PASSED [ 92%]
> spectrum/test_doscollection.py::TestDOSCollection::test_sequence[1] PASSED [ 92%]
> spectrum/test_doscollection.py::TestDOSCollection::test_sequence[3] PASSED [ 92%]
> spectrum/test_doscollection.py::TestDOSCollection::test_plot[1] PASSED [ 92%]
> spectrum/test_doscollection.py::TestDOSCollection::test_plot[5] PASSED [ 92%]
> spectrum/test_doscollection.py::TestDOSCollection::test_plot[None] PASSED [ 92%]
> spectrum/test_doscollection.py::TestDOSCollection::test_slicing PASSED [ 92%]
> spectrum/test_doscollection.py::TestDOSCollection::test_collection_equality PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_equality_wrongtype[True] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_equality_wrongtype[1] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_equality_wrongtype[0.5] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_equality_wrongtype[string] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_equality_wrongtype[rawdos] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_addition PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_sample[options0] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_sample[options1] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_sample_grid[options0] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_sample_grid[options1] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_sample_empty PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_from_data[x0-weights0-bad_info0] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_from_data[x1-weights1-bad_info1] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_sum_all[collection_data0-collection_info0-expected0] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_sum_all[collection_data1-collection_info1-expected1] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_sum_all[collection_data2-collection_info2-expected2] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_sum_empty PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_total[collection_data0-collection_info0] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_total[collection_data1-collection_info1] PASSED [ 93%]
> spectrum/test_doscollection.py::TestDOSCollection::test_total[collection_data2-collection_info2] PASSED [ 94%]
> spectrum/test_doscollection.py::TestDOSCollection::test_select[select_info0-select_query0-select_result0-select_not_result0-sum_by_result0] PASSED [ 94%]
> spectrum/test_doscollection.py::TestDOSCollection::test_select[select_info1-select_query1-select_result1-None-sum_by_result1] PASSED [ 94%]
> spectrum/test_doscollection.py::TestDOSCollection::test_select[select_info2-select_query2-None-select_not_result2-sum_by_result2] PASSED [ 94%]
> spectrum/test_doscollection.py::TestDOSCollection::test_select[select_info3-select_query3-select_result3-select_not_result3-sum_by_result3] PASSED [ 94%]
> spectrum/test_doscollection.py::TestRawDOSCollection::test_init PASSED [ 94%]
> spectrum/test_doscollection.py::TestGridDOSCollection::test_init_errors PASSED [ 94%]
> spectrum/test_doscollection.py::TestGridDOSCollection::test_select PASSED [ 94%]
> spectrum/test_doscollection.py::TestGridDOSCollection::test_sequence PASSED [ 94%]
> spectrum/test_doscollection.py::TestGridDOSCollection::test_slicing PASSED [ 94%]
> spectrum/test_doscollection.py::TestGridDOSCollection::test_from_data[x0-weights0-info0-None] PASSED [ 94%]
> spectrum/test_doscollection.py::TestGridDOSCollection::test_from_data[x1-weights1-info1-None] PASSED [ 94%]
> spectrum/test_doscollection.py::TestGridDOSCollection::test_from_data[x2-weights2-None-IndexError] PASSED [ 94%]
> spectrum/test_doscollection.py::TestGridDOSCollection::test_from_data[x3-weights3-None-IndexError] PASSED [ 94%]
> spectrum/test_doscollection.py::TestGridDOSCollection::test_from_data[x4-weights4-None-IndexError] PASSED [ 94%]
> spectrum/test_doscollection.py::TestGridDOSCollection::test_plot_no_resample PASSED [ 94%]
> spectrum/test_dosdata.py::TestDosData::test_dosdata_init_info[None-expected0] PASSED [ 94%]
> spectrum/test_dosdata.py::TestDosData::test_dosdata_init_info[info1-expected1] PASSED [ 94%]
> spectrum/test_dosdata.py::TestDosData::test_dosdata_init_info[info2-expected2] PASSED [ 94%]
> spectrum/test_dosdata.py::TestDosData::test_dosdata_init_info[notadict-TypeError] PASSED [ 94%]
> spectrum/test_dosdata.py::TestDosData::test_dosdata_init_info[False-TypeError] PASSED [ 95%]
> spectrum/test_dosdata.py::TestDosData::test_label_from_info[info0-] PASSED [ 95%]
> spectrum/test_dosdata.py::TestDosData::test_label_from_info[info1-key1: value1] PASSED [ 95%]
> spectrum/test_dosdata.py::TestDosData::test_label_from_info[info2-key1: value1; key2: value2] PASSED [ 95%]
> spectrum/test_dosdata.py::TestDosData::test_label_from_info[info3-xyz] PASSED [ 95%]
> spectrum/test_dosdata.py::TestDosData::test_label_from_info[info4-xyz] PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_init PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_access PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_copy PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_equality_wrongtype[True] PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_equality_wrongtype[1] PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_equality_wrongtype[0.5] PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_equality_wrongtype[string] PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_equality[data_10-data_20-True] PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_equality[data_11-data_21-False] PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_equality[data_12-data_22-False] PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_equality[data_13-data_23-False] PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_equality[data_14-data_24-False] PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_equality[data_15-data_25-False] PASSED [ 95%]
> spectrum/test_dosdata.py::TestRawDosData::test_addition PASSED [ 96%]
> spectrum/test_dosdata.py::TestRawDosData::test_sampling[data0-args0-result0] PASSED [ 96%]
> spectrum/test_dosdata.py::TestRawDosData::test_sampling[data1-args1-result1] PASSED [ 96%]
> spectrum/test_dosdata.py::TestRawDosData::test_sampling[data2-args2-result2] PASSED [ 96%]
> spectrum/test_dosdata.py::TestRawDosData::test_sampling[data3-args3-result3] PASSED [ 96%]
> spectrum/test_dosdata.py::TestRawDosData::test_sampling[data4-args4-result4] PASSED [ 96%]
> spectrum/test_dosdata.py::TestRawDosData::test_sampling_error PASSED [ 96%]
> spectrum/test_dosdata.py::TestRawDosData::test_sample_grid PASSED [ 96%]
> spectrum/test_dosdata.py::TestRawDosData::test_plot[1] PASSED [ 96%]
> spectrum/test_dosdata.py::TestRawDosData::test_plot[5] PASSED [ 96%]
> spectrum/test_dosdata.py::TestRawDosData::test_plot[None] PASSED [ 96%]
> spectrum/test_dosdata.py::TestRawDosData::test_plot_deltas[1] PASSED [ 96%]
> spectrum/test_dosdata.py::TestRawDosData::test_plot_deltas[5] PASSED [ 96%]
> spectrum/test_dosdata.py::TestRawDosData::test_plot_deltas[None] PASSED [ 96%]
> spectrum/test_dosdata.py::TestGridDosData::test_init PASSED [ 96%]
> spectrum/test_dosdata.py::TestGridDosData::test_access PASSED [ 96%]
> spectrum/test_dosdata.py::TestGridDosData::test_copy PASSED [ 96%]
> spectrum/test_dosdata.py::TestGridDosData::test_addition PASSED [ 96%]
> spectrum/test_dosdata.py::TestGridDosData::test_check_spacing PASSED [ 96%]
> spectrum/test_dosdata.py::TestGridDosData::test_resampling_consistency PASSED [ 96%]
> spectrum/test_dosdata.py::TestGridDosData::test_plot[1] PASSED [ 97%]
> spectrum/test_dosdata.py::TestGridDosData::test_plot[5] PASSED [ 97%]
> spectrum/test_dosdata.py::TestGridDosData::test_plot[None] PASSED [ 97%]
> spectrum/test_dosdata.py::TestGridDosData::test_plot_broad_dos PASSED [ 97%]
> spectrum/test_dosdata.py::TestGridDosData::test_smearing_args_interpreter[inputs0-expected0] PASSED [ 97%]
> spectrum/test_dosdata.py::TestGridDosData::test_smearing_args_interpreter[inputs1-expected1] PASSED [ 97%]
> spectrum/test_dosdata.py::TestGridDosData::test_smearing_args_interpreter[inputs2-expected2] PASSED [ 97%]
> spectrum/test_dosdata.py::TestGridDosData::test_smearing_args_interpreter[inputs3-expected3] PASSED [ 97%]
> spectrum/test_dosdata.py::TestMultiDosData::test_addition PASSED [ 97%]
> standardization/test_properties.py::test_calc_properties PASSED [ 97%]
> transport/test_transport_calculator.py::test_transport_calculator PASSED [ 97%]
> vibrations/test_albrecht.py::test_one_state PASSED [ 97%]
> vibrations/test_albrecht.py::test_all_states PASSED [ 97%]
> vibrations/test_albrecht.py::test_multiples PASSED [ 97%]
> vibrations/test_albrecht.py::test_summary PASSED [ 97%]
> vibrations/test_bond_polarizability_raman.py::test_bulk PASSED [ 97%]
> vibrations/test_bond_polarizability_raman.py::test_bulk_kpts PASSED [ 97%]
> vibrations/test_bond_polarizability_raman.py::test_c3 PASSED [ 97%]
> vibrations/test_combine.py::test_combine PASSED [ 97%]
> vibrations/test_folding.py::test_folding PASSED [ 98%]
> vibrations/test_franck_condon.py::test_franck_condon PASSED [ 98%]
> vibrations/test_franck_condon.py::test_ch4_all PASSED [ 98%]
> vibrations/test_franck_condon.py::test_ch4_minfreq PASSED [ 98%]
> vibrations/test_pickle2json.py::test_pickle2json PASSED [ 98%]
> vibrations/test_placzek.py::test_summary PASSED [ 98%]
> vibrations/test_placzek.py::test_names PASSED [ 98%]
> vibrations/test_placzek.py::test_overlap PASSED [ 98%]
> vibrations/test_placzek.py::test_compare_placzek_implementation_intensities PASSED [ 98%]
> vibrations/test_profeta_albrecht.py::test_compare_placzek_albrecht_intensities PASSED [ 98%]
> vibrations/test_vib.py::TestHarmonicVibrations::test_harmonic_vibrations PASSED [ 98%]
> vibrations/test_vib.py::TestHarmonicVibrations::test_consistency_with_vibrationsdata PASSED [ 98%]
> vibrations/test_vib.py::TestHarmonicVibrations::test_json_manipulation PASSED [ 98%]
> vibrations/test_vib.py::TestHarmonicVibrations::test_vibrations_methods PASSED [ 98%]
> vibrations/test_vib.py::TestHarmonicVibrations::test_vibrations_restart_dir PASSED [ 98%]
> vibrations/test_vib.py::TestVibrationsDataStaticMethods::test_indices_from_mask[mask0-expected_indices0] PASSED [ 98%]
> vibrations/test_vib.py::TestVibrationsDataStaticMethods::test_indices_from_mask[mask1-expected_indices1] PASSED [ 98%]
> vibrations/test_vib.py::TestVibrationsDataStaticMethods::test_indices_from_mask[mask2-expected_indices2] PASSED [ 98%]
> vibrations/test_vib.py::TestVibrationsDataStaticMethods::test_indices_from_mask[mask3-expected_indices3] PASSED [ 98%]
> vibrations/test_vib.py::TestVibrationsDataStaticMethods::test_indices_from_mask[mask4-expected_indices4] PASSED [ 98%]
> vibrations/test_vib.py::TestVibrationsDataStaticMethods::test_indices_from_mask[mask5-expected_indices5] PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsDataStaticMethods::test_tabulate_energies PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsDataStaticMethods::test_get_jmol_images[kwargs0-expected0] PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_init PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_energies_and_modes PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_imaginary_energies PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_zero_mass PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_new_mass PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_fixed_atoms PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_dos PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_pdos PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_todict PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_dict_roundtrip PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_dict_indices[indices0-expected_mask0] PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_dict_indices[None-expected_mask1] PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_jmol_roundtrip PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_bad_hessian PASSED [ 99%]
> vibrations/test_vib.py::TestVibrationsData::test_bad_hessian2d PASSED [ 99%]
> vibrations/test_vib.py::TestSlab::test_vibration_on_surface PASSED [ 99%]
> vibrations/test_vibrations_example.py::test_vibrations_example PASSED [100%]
>
> =================================== FAILURES ===================================
> _______________________________ test_units[2002] _______________________________
>
> version = '2002'
>
> @pytest.mark.parametrize('version', sorted(codata_scipy_versions))
> def test_units(version):
> name_map = {'_c': 'speed of light in vacuum',
> '_mu0': 'mag. const.',
> '_Grav': 'Newtonian constant of gravitation',
> '_hplanck': 'Planck constant',
> '_e': 'elementary charge',
> '_me': 'electron mass',
> '_mp': 'proton mass',
> '_Nav': 'Avogadro constant',
> '_k': 'Boltzmann constant',
> '_amu': 'atomic mass unit-kilogram relationship'}
>
> scipy_CODATA = getattr(scipy.constants.codata,
> f'_physical_constants_{version}', None)
> if version == '2018' and scipy_CODATA is None:
> pytest.skip('No CODATA for 2018 with this scipy')
>
> > assert scipy_CODATA is not None
> E assert None is not None
>
> /<<PKGBUILDDIR>>/.pybuild/cpython3_3.10_ase/build/ase/test/test_units.py:35: AssertionError
> --------------------------- Captured stdout teardown ---------------------------
> Global seed for "test/test_units.py:test_units" was: 10852
> _______________________________ test_units[2006] _______________________________
>
> version = '2006'
>
> @pytest.mark.parametrize('version', sorted(codata_scipy_versions))
> def test_units(version):
> name_map = {'_c': 'speed of light in vacuum',
> '_mu0': 'mag. const.',
> '_Grav': 'Newtonian constant of gravitation',
> '_hplanck': 'Planck constant',
> '_e': 'elementary charge',
> '_me': 'electron mass',
> '_mp': 'proton mass',
> '_Nav': 'Avogadro constant',
> '_k': 'Boltzmann constant',
> '_amu': 'atomic mass unit-kilogram relationship'}
>
> scipy_CODATA = getattr(scipy.constants.codata,
> f'_physical_constants_{version}', None)
> if version == '2018' and scipy_CODATA is None:
> pytest.skip('No CODATA for 2018 with this scipy')
>
> > assert scipy_CODATA is not None
> E assert None is not None
>
> /<<PKGBUILDDIR>>/.pybuild/cpython3_3.10_ase/build/ase/test/test_units.py:35: AssertionError
> --------------------------- Captured stdout teardown ---------------------------
> Global seed for "test/test_units.py:test_units" was: 10852
> _______________________________ test_units[2010] _______________________________
>
> version = '2010'
>
> @pytest.mark.parametrize('version', sorted(codata_scipy_versions))
> def test_units(version):
> name_map = {'_c': 'speed of light in vacuum',
> '_mu0': 'mag. const.',
> '_Grav': 'Newtonian constant of gravitation',
> '_hplanck': 'Planck constant',
> '_e': 'elementary charge',
> '_me': 'electron mass',
> '_mp': 'proton mass',
> '_Nav': 'Avogadro constant',
> '_k': 'Boltzmann constant',
> '_amu': 'atomic mass unit-kilogram relationship'}
>
> scipy_CODATA = getattr(scipy.constants.codata,
> f'_physical_constants_{version}', None)
> if version == '2018' and scipy_CODATA is None:
> pytest.skip('No CODATA for 2018 with this scipy')
>
> > assert scipy_CODATA is not None
> E assert None is not None
>
> /<<PKGBUILDDIR>>/.pybuild/cpython3_3.10_ase/build/ase/test/test_units.py:35: AssertionError
> --------------------------- Captured stdout teardown ---------------------------
> Global seed for "test/test_units.py:test_units" was: 10852
> _______________________________ test_units[2014] _______________________________
>
> version = '2014'
>
> @pytest.mark.parametrize('version', sorted(codata_scipy_versions))
> def test_units(version):
> name_map = {'_c': 'speed of light in vacuum',
> '_mu0': 'mag. const.',
> '_Grav': 'Newtonian constant of gravitation',
> '_hplanck': 'Planck constant',
> '_e': 'elementary charge',
> '_me': 'electron mass',
> '_mp': 'proton mass',
> '_Nav': 'Avogadro constant',
> '_k': 'Boltzmann constant',
> '_amu': 'atomic mass unit-kilogram relationship'}
>
> scipy_CODATA = getattr(scipy.constants.codata,
> f'_physical_constants_{version}', None)
> if version == '2018' and scipy_CODATA is None:
> pytest.skip('No CODATA for 2018 with this scipy')
>
> > assert scipy_CODATA is not None
> E assert None is not None
>
> /<<PKGBUILDDIR>>/.pybuild/cpython3_3.10_ase/build/ase/test/test_units.py:35: AssertionError
> --------------------------- Captured stdout teardown ---------------------------
> Global seed for "test/test_units.py:test_units" was: 10852
> =============================== warnings summary ===============================
> <frozen importlib._bootstrap>:241
> <frozen importlib._bootstrap>:241: RuntimeWarning: numpy.ndarray size changed, may indicate binary incompatibility. Expected 16 from C header, got 88 from PyObject
>
> calculator/abinit/test_main.py::test_si[abinit1]
> /usr/lib/python3/dist-packages/_pytest/fixtures.py:1669: ResourceWarning: unclosed file <_io.FileIO name='/dev/null' mode='wb' closefd=True>
> fixturedefs = self._arg2fixturedefs[argname]
>
> forcefields/test_rattle_linear.py::test_rattle_linear
> /usr/lib/python3/dist-packages/numpy/core/fromnumeric.py:70: ResourceWarning: unclosed file <_io.FileIO name='/dev/null' mode='wb' closefd=True>
> passkwargs = {k: v for k, v in kwargs.items()
>
> gui/test_run.py::test_fracocc
> /usr/lib/python3/dist-packages/_pytest/mark/structures.py:552: ResourceWarning: unclosed file <_io.TextIOWrapper name='/dev/null' mode='w' encoding='UTF-8'>
> seen.update(self.parent.keywords)
>
> md/test_md_logger_interval.py::test_optimization_log_and_trajectory_length[BFGS]
> /usr/lib/python3/dist-packages/numpy/core/fromnumeric.py:70: ResourceWarning: unclosed file <_io.TextIOWrapper name='/dev/null' mode='w' encoding='UTF-8'>
> passkwargs = {k: v for k, v in kwargs.items()
>
> -- Docs: https://docs.pytest.org/en/stable/warnings.html
> =========================== short test summary info ============================
> FAILED test_units.py::test_units[2002] - assert None is not None
> FAILED test_units.py::test_units[2006] - assert None is not None
> FAILED test_units.py::test_units[2010] - assert None is not None
> FAILED test_units.py::test_units[2014] - assert None is not None
> = 4 failed, 1652 passed, 299 skipped, 3 xfailed, 1 xpassed, 5 warnings in 292.10s (0:04:52) =
> sys:1: ResourceWarning: unclosed file <_io.TextIOWrapper name='/dev/null' mode='a' encoding='UTF-8'>
> E: pybuild pybuild:369: test: plugin custom failed with: exit code=1: cd ase/test; python3.10 -m ase test
> dh_auto_test: error: pybuild --test --test-pytest -i python{version} -p "3.9 3.10" returned exit code 13
The full build log is available from:
http://qa-logs.debian.net/2022/06/24/python-ase_3.22.1-1_unstable.log
All bugs filed during this archive rebuild are listed at:
https://bugs.debian.org/cgi-bin/pkgreport.cgi?tag=ftbfs-20220624;users=lucas@debian.org
or:
https://udd.debian.org/bugs/?release=na&merged=ign&fnewerval=7&flastmodval=7&fusertag=only&fusertagtag=ftbfs-20220624&fusertaguser=lucas@debian.org&allbugs=1&cseverity=1&ctags=1&caffected=1#results
A list of current common problems and possible solutions is available at
http://wiki.debian.org/qa.debian.org/FTBFS . You're welcome to contribute!
If you reassign this bug to another package, please marking it as 'affects'-ing
this package. See https://www.debian.org/Bugs/server-control#affects
If you fail to reproduce this, please provide a build log and diff it with mine
so that we can identify if something relevant changed in the meantime.
More information about the Debichem-devel
mailing list