Added basic recipe for FHI-Aims , with support for static, relax and …

[BCAyers2000]

Summary of Changes

Add FHI-aims support to quacc

This PR implements support for FHI-aims calculations in quacc, developed in my fork. The implementation includes:

1. Complete FHI-aims recipes: Added implementation for static jobs, relaxation jobs, and ASE-based optimization jobs with proper handling of metals/non-metals and magnetic systems
2. K-spacing functionality: Implemented automatic k-spacing to k-grid conversion for periodic boundary conditions
3. Settings integration: Added required configuration settings for FHI-aims execution (AIMS_BIN, AIMS_PARALLEL_CMD, AIMS_SPECIES_DEFAULTS)
4. Documentation: Included setup instructions for users to integrate FHI-aims with quacc

Related to issue #XXX (if applicable)

Requirements

• My PR is focused on a single feature addition (complete FHI-aims integration)
• My PR has relevant, comprehensive unit tests for the FHI-aims functionality
• My PR is from a custom branch on my fork (not from main)

Future additions

1. DOS support & flow.
2. Bands support & flow.
3. Restarts

[buildbot-princeton]

Can one of the admins verify this patch?

[codecov]

Codecov Report

Attention: Patch coverage is 4.62963% with 103 lines in your changes missing coverage. Please review.

Project coverage is 94.85%. Comparing base (045d998) to head (9d6f11d).
Report is 22 commits behind head on main.

Files with missing lines	Patch %	Lines
src/quacc/recipes/aims/core.py	0.00%	59 Missing ⚠️
src/quacc/recipes/aims/_base.py	0.00%	38 Missing ⚠️
src/quacc/utils/kpts.py	14.28%	6 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main    #2710      +/-   ##
==========================================
- Coverage   97.45%   94.85%   -2.60%     
==========================================
  Files          90       92       +2     
  Lines        3846     3968     +122     
==========================================
+ Hits         3748     3764      +16     
- Misses         98      204     +106     

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[Andrew-S-Rosen]

Thank you very much for your contribution, @BCAyers2000! I really appreciate it! As a head's up, while I am usually quick to review, there will be a bit of a delay. I am focusing much of this week on rearranging some of the internal guts of the codebase to make it more seamless for people like yourself to contribute. Once I have that sorted out, I will review your PR. 👍 Thank you for your patience!

[BCAyers2000]

Hi @Andrew-S-Rosen ,

That's more than fine, take your time , I will just stay on my fork for the moment and slowly add the further features I mentioned in the PR.

Many thanks,
Brad

[Andrew-S-Rosen]

@BCAyers2000: My apologies for the incredibly slow time to reply. I'm glad to see that you were able to get a working implementation going! It all looks quite nice at a high level.

If this is something you would like to get merged into main, it will ultimately need comprehensive unit tests for all of the added features to ensure that it can be maintained in the future. If that's a bit too much of a hassle, by all means you can keep it on your own branch and do with it whatever you see fit!