JDFTx IO module #4078
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JDFTx IO module #4078
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… top of __getattr__ magic method so it is more clear to the user what variables are accessible from a jdftxoutfile object (and other downstream class objects)
…done 100% to work properly without circular imports, but the size of this repo causes refactor symbol movement to take literally minutes, so keeping the structure like so for now
…stuff + JDFTXInfile item setting safety nets, additional testing for infile, and more informative README
Problems on readme line breaks Signed-off-by: benrich37 <[email protected]>
Problems on README Signed-off-by: benrich37 <[email protected]>
Problems on README Signed-off-by: benrich37 <[email protected]>
Problems on README Signed-off-by: benrich37 <[email protected]>
Signed-off-by: benrich37 <[email protected]>
Signed-off-by: benrich37 <[email protected]>
Updated README for JDFTX io branch Signed-off-by: benrich37 <[email protected]>
…emoving empty test modules
Signed-off-by: benrich37 <[email protected]>
Added pyproject.toml to workflow dependencies Signed-off-by: benrich37 <[email protected]>
…ings to google style
…strings to google style
…nd charges to None
Google docustring and privitization
renaming test file
input/output separation
input/output utils testing separation
…g test files not being used
… in inputs.py) and made them both private
moving multi_(has/get)_attr from output utils to inputs.py (only used…
… not exactly what I thought it did. I still think its a helpful function to have but not what I need here)
…ut calling `.items()`) - This does not appear in my local pre-commit (which I believe is running correctly) but started causing the "lint" action to fail starting around 11/22 (along with other failures from unrelated pre-existing parts of pymatgen)
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Summary
This PR has been divided into the following 3 PR's
valencesproperty to ElementBase and Speciesinputs.pymodule topymatgen.io.jdftxand helper modules for representing and parsing JDFTx inputsoutputs.pymodule topymatgen.io.jdftxand helper modules for representing and parsing JDFTx outputsThis PR can be ignored until those PR's are approved
Todos