Combine atomate2 vasp calc types

[mjwen]

This PR addresses #735. The below has been performed:

• add Molecular Dynamics task type
• regenerate enums.py

TODO:

• check the update in enums.py is OK, e.g. PB0->PBE0 and removing PBEsol (now using PBESol?).
• use it from the atomate2 side to make sure everything works well
• figure out what the line elif len([x for x in kpts.get("labels") or [] if x is not None]) > 0: in utils.py is doing and possibly rewrite it. (@utf can give a quick answer).

[codecov-commenter]

Codecov Report

Patch coverage: 97.61% and project coverage change: -0.27% ⚠️

Comparison is base (91ee6a4) 91.22% compared to head (0044ae3) 90.95%.
Report is 51 commits behind head on main.

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #764      +/-   ##
==========================================
- Coverage   91.22%   90.95%   -0.27%     
==========================================
  Files         151      136      -15     
  Lines       11948    11723     -225     
==========================================
- Hits        10899    10663     -236     
- Misses       1049     1060      +11     

Files Changed	Coverage Δ
emmet-core/emmet/core/vasp/calc_types/__init__.py	66.66% <ø> (-4.77%)	⬇️
emmet-core/emmet/core/vasp/calc_types/utils.py	82.53% <66.66%> (-4.35%)	⬇️
emmet-core/emmet/core/vasp/calc_types/enums.py	100.00% <100.00%> (ø)

... and 19 files with indirect coverage changes

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[mjwen]

• For the 1st TODO, after I rerun generate.py, these changes happen. I guess they are supposed to happen and it is just we haven't run generate.py after modifying the other files?

• For the 3rd TODO, the line is copied atomate2. I haven't no idea whether we need to add this line or not. If yes, can we simplify it?

Anyone knows these more please comment and we can then move forward.

[utf]

figure out what the line elif len([x for x in kpts.get("labels") or [] if x is not None]) > 0: in utils.py is doing and possibly rewrite it.

I can't remember what this is doing. But I would be reluctant to remove it to avoid any breaking changes.

[mjwen]

Ready for review!

[utf]

Just checking if there has been any progress on this? Ideally we can get this merged to progress to a new atomate2 release.

[munrojm]

Sorry for the delay, I will take a look today and test it myself today.

[utf]

Thanks @munrojm!

[matthewkuner]

@mjwen Why was this changed from PBEsol to PBESol? This (very minorly) breaks some of the validation code I'm working on. Also, it isn't consistent with the original PBEsol paper's capitalization (https://arxiv.org/abs/0711.0156)

[mjwen]

Sorry that this causes trouble for you!

The change was introduced when merging this and the atomate2 enums.py, where PBESol.

I am OK to change it back, but we need to ensure this will not introduce any problem for atomate2.

@utf Any idea on this? Will atomate2 get into trouble if we use PEBsol? Or do you prefer PBESol?

[mjwen]

Related, we also did PB0->PBE0. Not sure if this will cause trouble for others or not... @munrojm any thoughts?