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Allow BabelMolAdaptor to convert IMolecules #1924

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merged 1 commit into from
Aug 11, 2020

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@smheidrich smheidrich commented Aug 11, 2020

Summary

Instead of checking whether supplied objects are instances of Molecule, BabelMolAdaptor now checks whether they are IMolecules instead (which is a superclass of Molecule so the old check still works). This fixes #1923.

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Work-in-progress pull requests are encouraged, but please put [WIP]
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Before a pull request can be merged, the following items must be checked:

Note that the CI system will run all the above checks. But it will be much more
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highly recommended that you use the pre-commit hook provided in the pymatgen
repository. Simply cp pre-commit .git/hooks and a check will be run prior to
allowing commits.

@shyuep shyuep merged commit 45c59d5 into materialsproject:master Aug 11, 2020
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BabelMolAdaptor doesn't work with IMolecule, only Molecule
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