[Debichem-devel] Bug#999531: python-ase: FTBFS with matplotlib 3.5 (in experimental): dh_auto_test: error: pybuild --test --test-pytest -i python{version} -p 3.9 returned exit code 13
Lucas Nussbaum
lucas at debian.org
Fri Nov 12 07:19:13 GMT 2021
Source: python-ase
Version: 3.22.0-1
Severity: important
Justification: FTBFS
Tags: bookworm sid ftbfs
User: lucas at debian.org
Usertags: ftbfs-matplotlib35
Hi,
During a rebuild of all packages in sid, your package failed to build
on amd64, using matplotlib 3.5 currently in experimental. This version
will soon be uploaded to unstable.
If you have questions about this, please contact Sandro Tosi
<morph at debian.org>.
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:232: cd ase/test; python3.9 -m ase test
> About to run pytest with these parameters:
> -v
> ============================= test session starts ==============================
> platform linux -- Python 3.9.7, pytest-6.2.5, py-1.10.0, pluggy-0.13.0 -- /usr/bin/python3.9
>
> Libraries
> =========
>
> ase-3.22.0 /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_ase/build/ase
> numpy-1.19.5 /usr/lib/python3/dist-packages/numpy
> scipy-1.7.1 /usr/lib/python3/dist-packages/scipy
> matplotlib-3.5.0rc1 /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-3.6.1
> 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] PASSED [ 25%]
> test_units.py::test_units[2006] PASSED [ 25%]
> test_units.py::test_units[2010] PASSED [ 25%]
> test_units.py::test_units[2014] PASSED [ 25%]
> test_units.py::test_units[2018] PASSED [ 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] FAILED [ 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_bzplot[3-dim] ______________________________
>
> cli = <ase.test.conftest.CLI object at 0x7fae67bc2280>, file = 'atoms.3dim.traj'
> plt = <module 'matplotlib.pyplot' from '/usr/lib/python3/dist-packages/matplotlib/pyplot.py'>
>
> def test_bzplot(cli, file, plt):
> > cli.ase('reciprocal', file, 'bandpath.svg')
>
> /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_ase/build/ase/test/cli/test_bzplot.py:25:
> _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
>
> self = <ase.test.conftest.CLI object at 0x7fae67bc2280>, expect_fail = False
> args = ('reciprocal', 'atoms.3dim.traj', 'bandpath.svg')
> environment = {'APT_CONFIG': '/var/lib/sbuild/apt.conf', 'CCACHE_DIR': '/<<PKGBUILDDIR>>/.pybuild/ccache',....22.0=. -fstack-protector-strong -Wformat -Werror=format-security', 'CPPFLAGS': '-Wdate-time -D_FORTIFY_SOURCE=2', ...}
> proc = <Popen: returncode: 1 args: ['ase', '-T', 'reciprocal', 'atoms.3dim.traj', '...>
>
> def ase(self, *args, expect_fail=False):
> environment = {}
> environment.update(os.environ)
> # Prevent failures due to Tkinter-related default backend
> # on systems without Tkinter.
> environment['MPLBACKEND'] = 'Agg'
>
> proc = Popen(['ase', '-T'] + list(args),
> stdout=PIPE, stdin=PIPE,
> env=environment)
> stdout, _ = proc.communicate(b'')
> status = proc.wait()
> > assert (status != 0) == expect_fail
> E assert True == False
> E +True
> E -False
>
> /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_ase/build/ase/test/conftest.py:292: AssertionError
> ----------------------------- Captured stderr call -----------------------------
> Traceback (most recent call last):
> File "/<<PKGBUILDDIR>>/bin/ase", line 3, in <module>
> main()
> File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_ase/build/ase/cli/main.py", line 105, in main
> f(args, parsers[args.command])
> File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_ase/build/ase/cli/reciprocal.py", line 75, in run
> plot_reciprocal_cell(path, output=args.output)
> File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_ase/build/ase/cli/reciprocal.py", line 15, in plot_reciprocal_cell
> plt.savefig(output)
> File "/usr/lib/python3/dist-packages/matplotlib/pyplot.py", line 958, in savefig
> res = fig.savefig(*args, **kwargs)
> File "/usr/lib/python3/dist-packages/matplotlib/figure.py", line 3012, in savefig
> self.canvas.print_figure(fname, **kwargs)
> File "/usr/lib/python3/dist-packages/matplotlib/backend_bases.py", line 2309, in print_figure
> result = print_method(
> File "/usr/lib/python3/dist-packages/matplotlib/backend_bases.py", line 1643, in wrapper
> return func(*args, **kwargs)
> File "/usr/lib/python3/dist-packages/matplotlib/_api/deprecation.py", line 386, in wrapper
> return func(*inner_args, **inner_kwargs)
> File "/usr/lib/python3/dist-packages/matplotlib/_api/deprecation.py", line 412, in wrapper
> return func(*inner_args, **inner_kwargs)
> File "/usr/lib/python3/dist-packages/matplotlib/backends/backend_svg.py", line 1333, in print_svg
> self.figure.draw(renderer)
> File "/usr/lib/python3/dist-packages/matplotlib/artist.py", line 73, in draw_wrapper
> result = draw(artist, renderer, *args, **kwargs)
> File "/usr/lib/python3/dist-packages/matplotlib/artist.py", line 50, in draw_wrapper
> return draw(artist, renderer)
> File "/usr/lib/python3/dist-packages/matplotlib/figure.py", line 2803, in draw
> mimage._draw_list_compositing_images(
> File "/usr/lib/python3/dist-packages/matplotlib/image.py", line 132, in _draw_list_compositing_images
> a.draw(renderer)
> File "/usr/lib/python3/dist-packages/matplotlib/artist.py", line 50, in draw_wrapper
> return draw(artist, renderer)
> File "/usr/lib/python3/dist-packages/mpl_toolkits/mplot3d/axes3d.py", line 446, in draw
> for artist in sorted(collections_and_patches,
> File "/usr/lib/python3/dist-packages/mpl_toolkits/mplot3d/axes3d.py", line 435, in do_3d_projection
> return artist.do_3d_projection(renderer)
> AttributeError: 'Arrow3D' object has no attribute 'do_3d_projection'
> --------------------------- Captured stdout teardown ---------------------------
> Testdir: /tmp/pytest-of-user42/pytest-9/test_bzplot_3_dim_0
> Global seed for "test/cli/test_bzplot.py:test_bzplot" was: 5557
> =============================== 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 80 from PyObject
>
> calculator/dftb/test_dftb_relax_bulk.py::test_dftb_relax_bulk
> /usr/lib/python3/dist-packages/pluggy/callers.py:201: ResourceWarning: unclosed file <_io.TextIOWrapper name='/dev/null' mode='w' encoding='UTF-8'>
> for gen in reversed(teardowns):
>
> forcefields/test_qmmm_acn.py::test_qmmm_acn
> /usr/lib/python3/dist-packages/numpy/core/fromnumeric.py:71: ResourceWarning: unclosed file <_io.TextIOWrapper name='/dev/null' mode='w' encoding='UTF-8'>
> passkwargs = {k: v for k, v in kwargs.items()
>
> forcefields/test_rattle_linear.py::test_rattle_linear
> /usr/lib/python3/dist-packages/numpy/core/fromnumeric.py:71: 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_movie
> /usr/lib/python3/dist-packages/_pytest/_io/terminalwriter.py:152: ResourceWarning: unclosed file <_io.TextIOWrapper name='/dev/null' mode='w' encoding='UTF-8'>
> msg = self.markup(msg, **markup)
>
> spectrum/test_dosdata.py::TestRawDosData::test_equality_wrongtype[True]
> /usr/lib/python3/dist-packages/pluggy/callers.py:171: ResourceWarning: unclosed file <_io.TextIOWrapper name='/dev/null' mode='w' encoding='UTF-8'>
> args = [caller_kwargs[argname] for argname in hook_impl.argnames]
>
> -- Docs: https://docs.pytest.org/en/stable/warnings.html
> =========================== short test summary info ============================
> FAILED cli/test_bzplot.py::test_bzplot[3-dim] - assert True == False
> = 1 failed, 1656 passed, 298 skipped, 3 xfailed, 1 xpassed, 6 warnings in 195.81s (0:03:15) =
> sys:1: ResourceWarning: unclosed file <_io.TextIOWrapper name='/dev/null' mode='a' encoding='UTF-8'>
> E: pybuild pybuild:354: test: plugin custom failed with: exit code=1: cd ase/test; python3.9 -m ase test
> dh_auto_test: error: pybuild --test --test-pytest -i python{version} -p 3.9 returned exit code 13
The full build log is available from:
http://qa-logs.debian.net/http://qa-logs.debian.net/2021/11/numpy-matplotlib/matplotlib-exp/python-ase_3.22.0-1_unstable_matplotlib-exp.log
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