Anharmonicity Quantification workflow

[4kevinbeck5]

Summary

Creates a workflow for anharmonicity quantification as defined in Knoop 2020

• Workflow and schema for anharmonicity quantification
• Implementation in FHI-aims

Additional dependencies introduced (if any)

• None

TODO (if any)

Larger scale testing in progress

Checklist

Work-in-progress pull requests are encouraged, but please put [WIP] in the pull request title.

Before a pull request can be merged, the following items must be checked:

• [x] Code is in the standard Python style. The easiest way to handle this is to run the following in the correct sequence on your local machine. Start with running ruff and ruff format on your new code. This will automatically reformat your code to PEP8 conventions and fix many linting issues.
• [x] Doc strings have been added in the Numpy docstring format. Run ruff on your code.
• [x] Type annotations are highly encouraged. Run mypy to type check your code.
• [x] Tests have been added for any new functionality or bug fixes.
• [x] All linting and tests pass.

Note that the CI system will run all the above checks. But it will be much more efficient if you already fix most errors prior to submitting the PR. It is highly recommended that you use the pre-commit hook provided in the repository. Simply run pre-commit install and a check will be run prior to allowing commits.

[JaGeo]

@4kevinbeck5 oh, that's cool. Would love to make it available for Vasp once we have some time

[tpurcell90]

@4kevinbeck5 oh, that's cool. Would love to make it available for Vasp once we have some time

Was just about to ping you to see if you wanted to add on VASP support.

There are some points for discussion here in terms of it being an add on of the phonon workflow, and we were not sure how we wanted to do that. However I think this would be a good addition to atomate2

[codecov[bot]]

Codecov Report

Attention: Patch coverage is 79.77099% with 53 lines in your changes missing coverage. Please review.

Project coverage is 74.87%. Comparing base (29a5731) to head (c4aea40). Report is 40 commits behind head on main.

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #901      +/-   ##
==========================================
- Coverage   74.94%   74.87%   -0.07%     
==========================================
  Files         136      144       +8     
  Lines       10513    11090     +577     
  Branches     1643     1722      +79     
==========================================
+ Hits         7879     8304     +425     
- Misses       2143     2275     +132     
- Partials      491      511      +20     

Files	Coverage Δ
src/atomate2/common/schemas/anharmonicity.py	100.00% <100.00%> (ø)
src/atomate2/aims/flows/anharmonicity.py	84.61% <84.61%> (ø)
src/atomate2/common/flows/anharmonicity.py	85.10% <85.10%> (ø)
src/atomate2/aims/run.py	28.81% <0.00%> (-4.52%)	:arrow_down:
src/atomate2/common/jobs/anharmonicity.py	80.92% <80.92%> (ø)

... and 3 files with indirect coverage changes

[tpurcell90]

ready for review

[utf]

Hi @JaGeo would you be happy to lead the review on this WF since it is phonon related?

[JaGeo]

@utf Yes, I will try to take a look latest next week!

[JaGeo]

Tests are failing here. I think you have to fix the torchdata version similar to #940 .

[JaGeo]

Let me know if I should do another review round. Currently, there are some conflicts

[4kevinbeck5]

@JaGeo I just pushed a version that implemented the mode resolved sigma^A and fixed all the things you brought up previously

[4kevinbeck5]

I just committed a version that passes the linting this time. There was a small mistake I made before in the conftest.py file

[JaGeo]

@4kevinbeck5 I will check! Thanks!

Could you also add yourself to the list of contributors 😃?

[4kevinbeck5]

@JaGeo I just pushed the contributors.md file with my info added!

[JaGeo]

@4kevinbeck5 I removed one dict initialization and checked if the torchdata pin is still needed. I am now happy with the changes. I am enabling auto merge! Thank you for your contribution!

If I have some time, I might implement a VASP interface. It might, however, be that this will be next year ;).