Alex Ganose comments

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                                            Alex Ganose

[WIP] Input set tutorial

Thanks @JonathanSchmidt1

Projections in VASP

Thanks for this suggestion. I think using ISMEAR=14 makes a lot of sense. We might have to couple it with a custodian feature that fixes it back to 11 if...

Design of a universal base DFT task document

Hi @tsmathis. Great to hear this is being picked up. 1. The `additional_json` field can be used to store any additional json files that are present in the calculation directory....

Design of a universal base DFT task document

For 1, that's perfectly fine for MP but I believe that should be handled during ingestion of task docs, rather than as limitation to atomate2. Just to note that ALL...

Design of a universal base DFT task document

Agreed about point 2, that makes a lot of sense. My issue with point 1 is that we have a schemas for several reasons: i) to have documentation of what...

Design of a universal base DFT task document

Just to confirm, is the main reason you want to remove it for cosmetic reasons? I take your point about validation but I disagree with the other reasons. The description...

[WIP] Defect: Allow bulk SC calculation to be skipped.

Is this still WIP?

[WIP] Defect: Allow bulk SC calculation to be skipped.

Thanks @jmmshn. Appologies for the delay.

Fix JobStoreDocument attribute access

Thanks!

BUG: custom CHGNET model in PhononFlow throws `jsanitize` error

Can you try downgrading to emmet-core==0.78.0rc4? E.g., ``` pip install emmet-core==0.78.0rc4 ```