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python workflow toolkit
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simplify Vasp wrapper to minimize mangling to ASE Vasp calculator keywords #317

Closed bernstei closed 1 month ago

bernstei commented 1 month ago

Initial pass removes calculator_exec and _gamma, but has to leave command_gamma.

Also slightly generalize situations under which it will use the gamma-point-only executable to include KGAMMA=True and KSPACING large enough (rather than just pbc = False).

bernstei commented 1 month ago

@gelzinyte do you have any comments, or should I just merge?

gelzinyte commented 1 month ago

Could you check and update the documentation? I think VASP is only mentioned in overview.queued.md . Looks good otherwise!

bernstei commented 1 month ago

Could you check and update the documentation? I think VASP is only mentioned in overview.queued.md . Looks good otherwise!

Pretty sure it's still correct, but I changed the env var to ASE_VASP_COMMAND, which I actually test (locally, of course, not in the CI). Frankly, though, I'm using whole RemoteInfo dict in a an env var less these days, so maybe that example is due for a more major revision (but just as a matter of best practices, not in terms of being correct). I think I'll leave it for a different PR, though. Perhaps coupled with dropping support for my complex system for deciding which json dict to use for which function to be parallelized.