Draft: hubbard + refactoring + more data passed via pseudopotentials dict argument
Checklist
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I have read the contribution guidelines. - [todo] Unit tests have been added for any new or changed code, and the test suite passes. Note: Your request will likely not be merged without the appropriate tests.
adds the capability of writing the Hubbard card with the new Espresso input format, plus starts refactoring of write_espresso_in
splitting it in shorter functions. Allow for pseudopotential values to be dictionaries containing more information.
todo:
- Complete checking that everything works
- Add tests for the refactored parts
- Add and update tests for what concerns Hubbard
- reorganize commits with final rebase
Edited by Pietro Delugas