WIP: Vasp ml

[davidwaroquiers]

Summary

Adding Vasp ML functionality in MultiMDMaker. Also added possibility to rename additioal vasp files within copy_vasp_outputs (needed to allow ML_ABN=>ML_AB and ML_FFN=>ML_FF)

• New MLMDMaker
• MLFF feature within MultiMDMaker (as a classmethod)
• Fixed split of nsteps and temperatures in MultiMDMaker
• MLMDSetGenerator
• Possibilty to rename additional vasp files after they have been copied (by providing a dict instead of a list).

Additional dependencies introduced (if any)

None

TODO (if any)

If this is a work-in-progress, write something about what else needs to be done.

• Tests

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.
• [ ] Tests have been added for any new functionality or bug fixes.
• [ ] 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.