Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Unskip and fix packmol tests #3195

Merged
merged 4 commits into from
Jul 31, 2023
Merged

Unskip and fix packmol tests #3195

merged 4 commits into from
Jul 31, 2023

Conversation

janosh
Copy link
Member

@janosh janosh commented Jul 31, 2023

60ff0cb don't use tempfile.TemporaryDirectory() in tests, prefer PymatgenTest.tmp_path auto-used fixture
b8a0f63 fix broken test_files paths in TestPackmolSet
2013d15 skip failing TestPackmolSet.test_random_seed due to openbabel not installed
b3c6150 only skip pymatgen/io/tests/test_packmol.py if packmol not installed

janosh added 4 commits July 31, 2023 07:19
…talled

pymatgen/io/tests/test_packmol.py:188:
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _

args = (<pymatgen.analysis.molecule_matcher.MoleculeMatcher object at 0x2aecc7bd0>,)
kwargs = {}

    @functools.wraps(_callable)
    def decorated(*args, **kwargs):
        if not self.condition:
>           raise RuntimeError(self.message)
E           RuntimeError: BabelMolAdaptor requires openbabel to be installed with Python bindings. Please get it at http://openbabel.org (version >=3.0.0).
@janosh janosh added tests Issues with or changes to the pymatgen test suite fix Bug fix PRs molecules Molecule stuff labels Jul 31, 2023
@janosh janosh merged commit ae161fe into master Jul 31, 2023
@janosh janosh deleted the unskip-and-fix-packmol-tests branch July 31, 2023 14:59
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
fix Bug fix PRs molecules Molecule stuff tests Issues with or changes to the pymatgen test suite
Projects
None yet
Development

Successfully merging this pull request may close these issues.

1 participant