Create molecule schema #54
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Create a schema for molecules. Also add tests for structure and molecule schemas
Codecov Report
@@ Coverage Diff @@
## main #54 +/- ##
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+ Coverage 70.02% 70.38% +0.36%
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Files 44 45 +1
Lines 3770 3806 +36
Branches 563 569 +6
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+ Hits 2640 2679 +39
+ Misses 983 980 -3
Partials 147 147
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@utf, this should be good to go, assuming this is how you'd want the code organized. |
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Looks great. Thanks very much. |
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I needed to make a pymatgen
Moleculeschema for my own project and figured it should just be integrated in Atomate2 directly. Is something like this of interest? I'm not very familiar with Atomate1, so I'm not sure if there is aMoleculeschema there I should copy, but I just copied the format of theStructureschema and adjusted it slightly.I'll add tests and complete this shortly. Apologies about my other open PR. Even though it's super simple, time got the best of me... will wrap that up soon too.