Aaron Kaplan

Hey @lihaojie87, it looks like VASP is now distributing these (from the portal) as "PAW POTCAR files: LDA & PW91 & PBE (outdated)" with the description: > The LDA, PW91...

> i believe missing icet was deliberate as @esoteric-ephemera [added it only to requirements-optional.txt](https://github.com/materialsproject/pymatgen/pull/3593/files#diff-d52eaab4a615f02e5a1b6e6dd9e17be0c5f0519bcdb433cd28c45705b569da45R14) which is not used in CI. That was deliberate. The same logic applies to `mcsqs` and...

@Andrew-S-Rosen for the GGA workflow, EDIFF_PER_ATOM is always set in each step of the WF (initial relax, second relax, static), and EDIFFG is never set explicitly (VASP defaults to EDIFFG...

Agree with @Andrew-S-Rosen, we should check and see how converged_ionic and converged_electronic are being used in, e.g., PMG, custodian, and atomate, to make sure we don't break expected behaviors. Custodian...

Hi @mkhorton, there shouldn't be breaking changes to `TaskDoc`, I've just had to add fields/methods to it for improved compatibility with both atomate2 and `TaskDocument` A good example is the...

Thanks @Andrew-S-Rosen and @Zhuoying! Might also suggest lumping the EOS workflows (WIP waiting on an emmet release) under the elastic flows. Would we want to put together an examples directory...

Hi @utf and @JaGeo: For (1), since the TaskDoc schema in emmet allows extra fields, the user could add an `additional_json` top-level attr to `TaskDoc` even if it's not present...

Hi @utf, the main reasons for removing the `additional_json` field are: - This field will be empty for all tasks that exist in MP, and will be empty for all...

This may not be an issue after the refactored workflows are merged, since the interface to a custom calculator would just take JSONable args (like the class/module/callable to load through...

Found the issue: emmet-core PR [#944](https://github.com/materialsproject/emmet/pull/944) removed the `as_dict` method from `VaspObject`. Every version of emmet-core