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Merging atomate2 calc_types schema #735

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mjwen opened this issue May 20, 2023 · 2 comments
Open

Merging atomate2 calc_types schema #735

mjwen opened this issue May 20, 2023 · 2 comments

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@mjwen
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mjwen commented May 20, 2023

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.

@mjwen mjwen changed the title calc_types schema merging atomate2 calc_types schema May 20, 2023
@mjwen mjwen changed the title merging atomate2 calc_types schema Merging atomate2 calc_types schema May 20, 2023
@utf
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utf commented May 23, 2023

Thanks for raising this. We should definitely merge the atomate2 and emmet calc_types. Would you be able to look into that?

@mjwen
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mjwen commented May 23, 2023

Yes. Will make a PR.

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