29e6973e7686c7f9b984903894e585d2cdb6a0d8,qcengine/testing.py,,,#,70

Before Change

    _plugin_import("qcdb") is False,
    reason="Not detecting common driver. Install package if necessary and add to envvar PYTHONPATH")

using_dftd3 = pytest.mark.skipif(
    which("dftd3", return_bool=True) is False,
    reason="Not detecting executable dftd3. Install package if necessary and add to envvar PATH")

using_dftd3_321 = pytest.mark.skipif(
    is_dftd3_new_enough("3.2.1") is False,
    reason="DFTD3 does not include 3.2.1 features. Update package and add to PATH")

After Change

// Figure out what is imported
_programs = {
    "dftd3": which("dftd3", return_bool=True),
    "geometric": _plugin_import("geometric"),
    "psi4": is_psi4_new_enough("1.2"),
    "rdkit": _plugin_import("rdkit"),
    "qcdb": _plugin_import("qcdb"),
    "torchani": _plugin_import("torchani"),
}

def has_program(name):
    return _programs[name]

Instances