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Merging atomate2 calc_types schema #735
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mjwen
changed the title
merging atomate2 calc_types schema
Merging atomate2 calc_types schema
May 20, 2023
Thanks for raising this. We should definitely merge the atomate2 and emmet calc_types. Would you be able to look into that? |
Yes. Will make a PR. |
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Atomate2 is using emmet schema now, but the
calc_types
schema still exists in both repo: emmet calc_types and atomate2 calc_types.There are still some stuff not moved from atomate2 calc_types to emmet. For example, the MD option is not in emmet (see here). As a result, atomate2 MD calculations will be assigned a calc_type
Unrecognized
now.I guess we want to fully merge these, and then delete the corresponding codes in atomate2, right? Any concerns?
@utf you should have a better idea.
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