Add PWmat module (io, calculator)
Here: Add IO and calculator modules to PWmat which is a DFT software.
PWmat is a DFT software that runs on GPU/CPU, developed under the leadership of processfor Lin-wang Wang. I have been using PWmat for high-throughput computing and I hope to contribute my code to help more people conveniently use PWmat.
This submission includes some basic features:
- Reading and writting structural files, which named 'atom.config'/'final.config'.
- Reading the output file which is named REPORT.
- PWmat calculator (its function is not yet perfect compared to VASP calculator).
I am working hard to familiarize myself with the ase code, and I will continue to improve these modules in the future.
Checklist
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I am familiar with ASE's contribution guidelines. -
Doc strings in code changed in this MR are up to date. -
Unit tests have been added for new or changed code. -
Issue is resolved via "closes #XXXX" if applicable.