Espresso: streamline file copying / additional recipes

[tomdemeyere]

Summary of Changes

This pull request introduces several improvements and new features to Quacc Espresso, enhancing the user experience and expanding its capabilities:

Streamlined Input/Output Naming:

• Quacc Espresso now enforces predefined names for all input and output files removing the little freedom users had for this. This ensures consistency across different calculations and reduce the potential for errors.

Intelligent File Copying:

• When users provide a prev_dir argument, Quacc will now determines which files to copy based on the binary and input data. This will reduce the amount of data being copied overall, I think this was one of your suggestions on a previous merge request.

New Recipes for Electron-Phonon Calculations:

• Two new recipes have been added to perform electron-phonon calculations and Fourier interpolation of the phonon potential. It's a little step toward future compatibility with codes such as EPW.

Some tests have been modified to be more robust, some internal functions have been modified as well.

note to self: the two recipes have to be added to the list of recipes

Checklist

• I have read the "Guidelines" section of the contributing guide. Don't lie! 😉
• My PR is on a custom branch and is not named main.
• I have added relevant, comprehensive unit tests.

Notes

• Your PR will likely not be merged without proper and thorough tests.
• If you are an external contributor, you will see a comment from @buildbot-princeton. This is solely for the maintainers.
• When your code is ready for review, ping one of the active maintainers.

[codecov]

Codecov Report

Attention: Patch coverage is 98.19820% with 2 lines in your changes are missing coverage. Please review.

Project coverage is 99.21%. Comparing base (bd23ed3) to head (929d2ce).

Files	Patch %	Lines
src/quacc/calculators/espresso/utils.py	96.72%	2 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main    #1974      +/-   ##
==========================================
- Coverage   99.29%   99.21%   -0.08%     
==========================================
  Files          81       81              
  Lines        3268     3325      +57     
==========================================
+ Hits         3245     3299      +54     
- Misses         23       26       +3     

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[tomdemeyere]

I didn't generalize the list[SourceDirectory] behaviour, for now this is espresso only

I added some general purpose espresso documentation but I don't it is in the right place, (it is in quacc.calculators.espresso.espresso.Espresso for now)

Other than that, this should be ok to go if you are happy with it

[Andrew-S-Rosen]

Thank you very much for your contribution, @tomdemeyere! This is all looks great to me. I have left some minor comments below, all of which are trivial and should not take more than a few minutes. After they are addressed, I'll be happy to merge!

I didn't generalize the list[SourceDirectory] behaviour, for now this is espresso only

Sounds good.

I added some general purpose espresso documentation but I don't it is in the right place, (it is in quacc.calculators.espresso.espresso.Espresso for now)

Agreed, as commented below, that's probably not the right place. We should either clarify the recipe docstrings themselves (if needed) or, if it's meant to be more of a tutorial/guide, it should be a dedicated section in the quacc documentation. We don't currently have tutorials for the different codes (#1518), but there's nothing stopping us from adding a mini Espresso section if we feel like it. That would probably be a bit more detailed than the text provided in this PR though. I would say let's remove it for now.

Other than that, this should be ok to go if you are happy with it

👍

[Andrew-S-Rosen]

Also, if you can fix the merge conflict that'd be great, but I'm happy to do so if that's too bothersome.

[Andrew-S-Rosen]

Good to go? (The Deepsource X will resolve once this is merged)

[tomdemeyere]

Yes good to go

[Andrew-S-Rosen]

Beautiful. Thank you very much!