Refactor and small updates to OpenMM and OpenFF task documents

[orionarcher]

This PR implements changes to the core OpenMM and OpenFF task docs to support changes to the atomate2 workflows downstream. It is intended to split off the functionality changes in emmet-core implemented in PR #1010, which was becoming too large and burdensome.

• changes the directory structure
• change the names and type signatures of some task_doc elements

I cleaned up the commit history so that it's easier to inspect. @tsmathis.

[tsmathis]

nice, thanks @orionarcher

just to confirm this one will get your downstream work in atomate2 moving?

[codecov-commenter]

Codecov Report

Attention: Patch coverage is 66.66667% with 19 lines in your changes missing coverage. Please review.

Project coverage is 89.98%. Comparing base (3b414c6) to head (a1ede7c).

Files with missing lines	Patch %	Lines
emmet-core/emmet/core/openmm/tasks.py	71.05%	11 Missing ⚠️
emmet-core/emmet/core/openff/tasks.py	52.94%	8 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main    #1087      +/-   ##
==========================================
- Coverage   90.03%   89.98%   -0.05%     
==========================================
  Files         147      147              
  Lines       13460    13483      +23     
==========================================
+ Hits        12119    12133      +14     
- Misses       1341     1350       +9     

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[orionarcher]

Yep, just tested this with the atomate2 code and it's all working locally.

[tsmathis]

any further changes you want in @orionarcher?

[tsmathis]

@tschaume, some updates to reqs files were needed to get this through, namely a pin on dgl for the ml extras. But this is likely since I was compiling the reqs locally and dgl was upgrading.

But it does seem like dgl does not have a ubuntu-compatible version >2.1 on pypi (failed actions here: failed run

so a re-run of the deps upgrade will be needed I think after this is in

[tschaume]

@tsmathis ok, thanks for the heads-up! I can rerun the dependencies and take a closer look after this is merged.

[orionarcher]

This is good to merge. If there are any other changes/updates I can include them in a future smaller PR.

Scratch that, found some weird interactions with jobflow-remote that I am working on debugging.

[tsmathis]

This is good to merge. If there are any other changes/updates I can include them in a future smaller PR.

Scratch that, found some weird interactions with jobflow-remote that I am working on debugging.

All good, either ping us here or on slack when you're ready

[orionarcher]

@tsmathis, fixed. This should be good to merge when tests pass.

[tsmathis]

👍