Integrate fits of new potentials

[JaGeo]

To reactivate the tests, I moved the code into another branch! This will not erase any contributions, just reactivate the tests.

FYI: @QuantumChemist @YuanbinLiu @naik-aakash @vlderinger

Todo:

• Activate all tests and make them pass on the CI on github
• Add new installation instructions to Readme

[JaGeo]

@QuantumChemist thank you so much !!!

[JaGeo]

@YuanbinLiu the next step would be activating all fitting tests and getting them to pass!

[QuantumChemist]

the correct config_type would be "IsolatedAtoms" (I made config and data types available as the (bulk) config types contain the mpid and the data types contains whether the data is phonon or rattled based)

[QuantumChemist]

@YuanbinLiu , I'm not sure how you run the unit tests on your local machine, but you can run them all with pytest tests/* in the terminal, and you can also use pytest to run single tests in the terminal or IDE, so that you don't have to run all tests every time. There's in general no need to comment out other unit tests.

[YuanbinLiu]

@YuanbinLiu , I'm not sure how you run the unit tests on your local machine, but you can run them all with pytest tests/* in the terminal, and you can also use pytest to run single tests in the terminal or IDE, so that you don't have to run all tests every time. There's in general no need to comment out other unit tests.

This is what I used for the test.

[naik-aakash]

The failing test is coming from "https://github.com/ACEsuit/ACEpotentials.jl/tree/main", trying to add it to git CI.

@JaGeo, do you have any ideas on how to tackle this? As Acefit uses " Julia" language, I am not sure if it is fine to have two different languages in one environment.

Also, for running tests locally, I got to know from @YuanbinLiu, that he has different environments: one for ace_fit and another for Python-based.

Probably we can skip this ace_fit test or move to some separate tests that use julia

[JaGeo]

@naik-aakash I am happy with a second workflow file or similar. Can one install ace-fit via conda?

[JaGeo]

The only option that does not work in my opinion is skipping tests ;).

Of couse, we should also then add installation instructions including the different fitting frameworks.

[naik-aakash]

Hi @JaGeo , I have managed to update the GitHub workflow to install Julia and its dependencies. For some reason it still cannot find installed packages of Julia. Seems I am missing something here. Maybe when you have some time, can you please have a look as well. Am still trying to find what is going wrong.

I have also updated the README with the installation instructions, and it seems to run fine for me locally. All tests seem to pass.

[JaGeo]

@naik-aakash if the coverage is fine, I will merge right away.

[JaGeo]

Thanks to @YuanbinLiu @QuantumChemist @naik-aakash and me! I will merge this as soon as the last test passes.

Just as a side note: we need to increase test coverage for some module files. This could be done in a separate PR.