Add MACE potential

[mankoNm]

Add the possibility to work with binary potentials.

[codecov]

Codecov Report

Attention: Patch coverage is 71.42857% with 2 lines in your changes missing coverage. Please review.

Project coverage is 85.41%. Comparing base (65e1bb4) to head (2e2415d).
Report is 24 commits behind head on master.

Files with missing lines	Patch %	Lines
src/aiida_lammps/parsers/inputfile.py	33.33%	2 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##           master     #143      +/-   ##
==========================================
- Coverage   85.49%   85.41%   -0.08%     
==========================================
  Files          19       19              
  Lines        1620     1625       +5     
==========================================
+ Hits         1385     1388       +3     
- Misses        235      237       +2     

Flag	Coverage Δ
pytests	85.41% <71.42%> (-0.08%)	⬇️

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[JPchico]

@mankoNm This looks good!
One question, do you think it would be possible to add a test?
Another thing, I see that the documentation is failing, does the same happen when you try running the pipeline locally?

[mankoNm]

@mankoNm This looks good!
One question, do you think it would be possible to add a test?
Another thing, I see that the documentation is failing, does the same happen when you try running the pipeline locally?

I have encountered the same issues with the documentation failing when running the pipeline locally. Unfortunately, I am not very familiar with the documentation setup and am having trouble identifying the cause of these failures.

Regarding the tests, I believe adding a test might not be necessary at this point because my changes are mainly aimed at ensuring the code can handle potentials in binary format. I have not altered any logic that would require new tests at this time.

If you have any specific suggestions or guidance on troubleshooting the documentation errors, I would greatly appreciate it.

[JPchico]

@mankoNm Sorry for the late reply I was on holidays.

I think I know why the documentation is failing and I should be able to fix it, I think it is a setting in which warnings are causing the build to fail. I will make a PR to fix it.

Regarding the tests, I believe adding a test might not be necessary at this point because my changes are mainly aimed at ensuring the code can handle potentials in binary format. I have not altered any logic that would require new tests at this time.

Fair enough, it everything works I think that is good.

I'll make the PR to fix the documentation and then merge your PR if that is okay. I will try to do it today.

[mankoNm]

@mankoNm Sorry for the late reply I was on holidays.

I think I know why the documentation is failing and I should be able to fix it, I think it is a setting in which warnings are causing the build to fail. I will make a PR to fix it.

Regarding the tests, I believe adding a test might not be necessary at this point because my changes are mainly aimed at ensuring the code can handle potentials in binary format. I have not altered any logic that would require new tests at this time.

Fair enough, it everything works I think that is good.

I'll make the PR to fix the documentation and then merge your PR if that is okay. I will try to do it today.

Dear @JPchico

Sorry for the late reply I also was on holidays :)
For me it sounds good.

[JPchico]

Hello @mankoNm sorry for the long delay again, it was a kinda crazy week. I have fixed the problem with the documentation as you see so all tests are passing.

I noticed that you also added the atom_modify command, this is quite nice. I will approve as it is now, and if you have other features that you want to add please feel free to make other PRs.