JDFTx IO module - Githubissues

materialsproject / pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

https://pymatgen.org

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JDFTx IO module #4078

Open benrich37 opened 5 days ago

benrich37 commented 5 days ago

Summary

Major changes:

Robust out file parsing for JDFTx
In file parsing, managing and writing for JDFTx

Todos

Expand testing (coverage currently at 88%)
Move out file parsing class to be held by a broader output manager capable of parsing other dumped files by JDFTx

mkhorton commented 5 days ago

Thanks @benrich37, I will review this

benrich37 commented 4 days ago

Thanks @benrich37, I will review this

@mkhorton Sorry didn't see your comment, will pause on new commits until you're finished. Thank you!

Edit: Also, it looks like there are some typos baked into how JDFTx creates out files, which is causing pre-commit to fail on codespell for the example out files I've added. Would it be possible to add 'tests/files/io/jdftx/example_files/*out' to the exclude hook for codespell in .pre-commit-config.yaml? Unless there is a cleaner way to exclude those files