Add pymatgen.io.pwmat module

[lhycms]

Summary

PWmat is a GPU-accelerated first-principles calculation software developed under the leadership of Professor Lin-wang Wang. I am currently utilizing it for my research project, and in the course of this work, I have written some scripts. I hope to submit them to pymatgen to assist more people in conveniently handling data in the PWmat format. This submission includes only structure file and trajectory file, and I plan to continue developing code for other input and output files in subsequent submissions.

Major changes:

• feature 1: Add pymatgen.io.pwmat.inputs.AtomConfig which is input/output structure file, work as POCAR in vasp.
• feature 2: Add pymatgen.io.pwmat.outputs.Movement which is trajectory file generated when running MD.
• feature 3: Add pwmat fmt within Structure.from_file() and Structure.from_str().
• feature 4: Add object for output files of PWmat: OUT.FERMI, REPORT, DOS.totalspin and so on.

Todos

In the future, I will contribute code processing other input and output files for PWmat.

[janosh]

Thanks a lot! This is much appreciated! 👍

We also need extensive tests for these three new features.

[janosh]

I renamed a bunch of method names and dict keys to use snake_case. Let me know if you're ok with that. there's one more test missing for the new Structure pwmat IO format. otherwise this is ready to go.

[janosh]

This looks great now. Thanks a lot @lhycms for this impressive contribution! 👍

[lhycms]

Thank you for your guidance and assistance. You are really nice😄. @janosh