[Debichem-devel] Bug#1000466: phonopy: autopkgtest failure

[Adrian Bunk]

Source: phonopy
Version: 2.12.0-1
Severity: serious

https://ci.debian.net/data/autopkgtest/testing/amd64/p/phonopy/16901578/log.gz

...
=================================== FAILURES ===================================
_________________________________ test_QHA_Si __________________________________

self = <phonopy.qha.eos.EOSFit object at 0x7feba99a84c0>
initial_parameters = [-43.375124, 1.0, 4.0, 163.32]

    def fit(self, initial_parameters):
        """Fit."""
        import logging
        import sys
        import warnings
    
        try:
>           import scipy
E           ModuleNotFoundError: No module named 'scipy'

/usr/lib/python3/dist-packages/phonopy/qha/eos.py:133: ModuleNotFoundError

During handling of the above exception, another exception occurred:

    def test_QHA_Si():
        """Test of QHA calculation by Si."""
        indices = list(range(11))
>       phonopy_qha = PhonopyQHA(
            volumes=ev_vs_v[indices, 0],
            electronic_energies=ev_vs_v[indices, 1],
            eos="vinet",
            temperatures=temperatures,
            free_energy=fe_phonon[:, indices],
            cv=cv[:, indices],
            entropy=entropy[:, indices],
            t_max=1000,
            verbose=True,
        )

test/qha/test_QHA.py:154: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
/usr/lib/python3/dist-packages/phonopy/api_qha.py:105: in __init__
    self._bulk_modulus = BulkModulus(volumes, electronic_energies, eos=eos)
/usr/lib/python3/dist-packages/phonopy/qha/core.py:82: in __init__
    ) = fit_to_eos(volumes, self._energies, self._eos)
/usr/lib/python3/dist-packages/phonopy/qha/eos.py:101: in fit_to_eos
    fit.fit([fe[len(fe) // 2], 1.0, 4.0, volumes[len(volumes) // 2]])
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

self = <phonopy.qha.eos.EOSFit object at 0x7feba99a84c0>
initial_parameters = [-43.375124, 1.0, 4.0, 163.32]

    def fit(self, initial_parameters):
        """Fit."""
        import logging
        import sys
        import warnings
    
        try:
            import scipy
            from scipy.optimize import leastsq
        except ImportError:
            print("You need to install python-scipy.")
>           sys.exit(1)
E           SystemExit: 1

/usr/lib/python3/dist-packages/phonopy/qha/eos.py:137: SystemExit
----------------------------- Captured stdout call -----------------------------
You need to install python-scipy.
=========================== short test summary info ============================
FAILED test/qha/test_QHA.py::test_QHA_Si - SystemExit: 1
============= 1 failed, 138 passed, 1 skipped in 62.19s (0:01:02) ==============
autopkgtest [15:31:27]: test command1: -----------------------]
autopkgtest [15:31:27]: test command1:  - - - - - - - - - - results - - - - - - - - - -


python3-scipy is a !nocheck build dependency.