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Molara-Lab / Molara

Molara is a Python package for the visualization of chemical structures such as molecules or crystals. It provides a graphical user interface for importing structures from output files of popular computational chemistry software as well as for creating custom structures.
GNU General Public License v3.0
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Increase test coverage of crystal.py, importer.py, importer_crystal.py, molecule.py, structure.py #303

Closed adrianusler closed 5 months ago

adrianusler commented 7 months ago

I am on it (see PR #305).

adrianusler commented 7 months ago

@ab5424 I think that the testing action doesn't install pymatgen right now, so we can't get full coverage. Can/should we change this?

adrianusler commented 7 months ago

Is the PymatgenImporter able to parse CIF files, @ab5424? If so, it would be nice to have some of those in the examples folder. I could then include CIF import in test_crystal.

ab5424 commented 7 months ago

@ab5424 I think that the testing action doesn't install pymatgen right now, so we can't get full coverage. Can/should we change this?

We could install it with one recipe only (e.g. python3.12 on windows), so that all possibilities are tested.

ab5424 commented 7 months ago

Is the PymatgenImporter able to parse CIF files, @ab5424? If so, it would be nice to have some of those in the examples folder. I could then include CIF import in test_crystal.

Yes.

Michel-Heinz commented 6 months ago

Can this be closed now?

adrianusler commented 6 months ago

I think I'd like to have a look if I can still increase coverage a bit more, @Michel-Heinz