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Addresses #300, wherein I realized we had a MoleculeMetadata schema in both Atomate2 and emmet, resulting in near-duplicate blocks of code. I merged the two together in emmet here and updated Atomate2 to use emmet's MoleculeMetadata instead just like you did for StructureData. This should consolidate things within Atomate2 nicely. It's also coincidentally in line with Alex's recent efforts to move some more general schema things to emmet.
Edit: We get about 250 lines out of Atomate2 and into emmet (where they belong), which I consider a win.
@utf: This should be ready to merge. If you wouldn't mind bumping the version after this merge sometime, that'd be a great help!
@nwinner: You use the MoleculeMetadata in the cp2k schema. Your tests still pass with this PR, but one comment. You have include_structure and include_molecule in your cp2k task doc here. I think these are outdated. The former was removed from StructureMetadata when @utf ported things over to emmet. The latter I removed from MoleculeMetadata when porting things over to emmet for consistency. Assuming that these key/value pairs are doing nothing, you may wish to consider removing them in a separate PR.
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Andrew-S-Rosen
changed the title
Addresses #300, wherein I realized we had a
MoleculeMetadataschema in both Atomate2 and emmet, resulting in near-duplicate blocks of code. I merged the two together in emmet here and updated Atomate2 to use emmet'sMoleculeMetadatainstead just like you did forStructureData. This should consolidate things within Atomate2 nicely. It's also coincidentally in line with Alex's recent efforts to move some more general schema things to emmet.Edit: We get about 250 lines out of Atomate2 and into emmet (where they belong), which I consider a win.