Add check_potcar: bool = True to MaterialsProject2020Compatibility, MaterialsProjectDFTMixingScheme and PotcarCorrection

[janosh]

Closes #2499, closes #2952 (and #3142).

07f9730 add check_potcar: bool = True to PotcarCorrection
c008776 add check_potcar: bool = True to MaterialsProject2020Compatibility
19f88c0 add check_potcar: bool = True to MaterialsProjectDFTMixingScheme
0209a5a fix broken test due to modified error msg

[Andrew-S-Rosen]

You are the hero we don't deserve.

[Andrew-S-Rosen]

Closes #2952 as well?

[shyuep]

Pls do not merge this. I have a different fix.

[janosh]

@arosen93 Re #2952 not 100% sure since there was talk of a ComputedEntry.from_settings method in that issue. Not sure if anyone still wants that if you can set MaterialsProject2020Compatibility(check_potcar=False).

[shyuep]

I just pushed a fix. A global .pmgrc.yaml setting called DISABLE_POTCAR_CHECKS would skip all potcar checking in compatibility.

[janosh]

I don't think this needs to be closed. Having the option to disable check_potcar on a case-by-case basis is still useful. Plus not every user knows about .pmgrc.yaml.

[bowen-bd]

Thanks a lot for implementing this!

[Andrew-S-Rosen]

I agree that there is still value for a kwarg (although the global setting is nice too).

[janosh]

@shyuep Forgot to mention this morning I think it'd be better to call the .pmgrc flag POTCAR_CHECKS: true | false rather than DISABLE_POTCAR_CHECKS: false | true. Easier to read:

- if SETTINGS.get("DISABLE_POTCAR_CHECKS", False):
+ if not SETTINGS.get("POTCAR_CHECKS"):
    return ufloat(0.0, 0.0)

[shyuep]

Sure. Go ahead and make the change, including the new documentation on global config variables that I added this morning. I don't have a strong opinion on this.

[janosh]

Will do. Just added tests for check_potcar in MaterialsProjectDFTMixingScheme and MaterialsProjectCompatibility2020. I think this is ready to go.

[janosh]

@shyuep One more thing (bringing this up just to make sure I'm not missing something). It seems you can't actually set booleans (or any type other than str like floats, ints, None for that matter) using the pmg CLI atm.

pmg config --add PMG_POTCAR_CHECKS False

will be stored as

PMG_POTCAR_CHECKS: 'False'

which is truthy and so the opposite of expected behavior.