Add missing package error and unit tests for molecule interfaces #150
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robertrueger
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Sep 25, 2024
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Description
The functional changes in this PR focus on the behaviour of PLAMS with optional packages / behaviour.
Outside of the required packages, some of the results management in PLAMS require optional packages like ASE/RDKit etc. which need to be installed separately.
Previously there were a few ways this was handled:
ImportErrorwhen the function is called. Not particularly elegant.__all__if it the package could not be found (rdkit). This to me is confusing as the user would just getImportError: cannot import name 'from_smiles' from 'scm.plams'which is confusing as this method is documented.The solution proposed here is to raise a new error
MissingOptionalPackageErrorwhen one of the results methods is called. This is added to a method through the@requires_optional_packagedecorator. This message is more informative.In addition, add/refactor a bunch of unit tests for:
N.B. can also add this in for UCS support