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Simplify case handling in
lobster.inputs
(#3848)
* replace hard-coded cls name * docstring and type minor cleanup * BREAKING: rename LISTKEYWORDS to LIST_KEYWORDS * add some TODO tags * replace hard-coded cls name * docstring and type minor cleanup * BREAKING: rename LISTKEYWORDS to LIST_KEYWORDS * add TODO tags * fix case in name * pre-commit auto-fixes * properly access classvar * pre-commit auto-fixes * restore from_file position * use PathLike over str * avoid overwrite sha256 import * use elif to avoid repeated check * use set for membership check * simplify dict related magic methods * simplify write_lobsterin and add test for update operation * simplify from_file method * simplify comment remove and duplicate check * remove indentation level * handle multi space in split * fix typo in err msg * tweak ordering * tweak naming and comments * access classvar thru class instead of instance * tweak docstrings * simplify `diff` * add diff params to check * replace element with value * add unit test for __contains__ * revert error msg * add tests for exceptions * simplify magic method with super call * avoid bypassing method resolution order * relocate |= test case * tweak doc * fix issues proposed by Christina * add LOBSTER 5 keywords * use more specific classvar type * use `lobsterin keywords` * update comments as suggested * update supported ISYM value * add unit test for case of diff method * change default ISYM from -1 to 0 * add some missing keywords * set default isym in write_incar/kpoints directly to 0 * replace std lib tempfile with self.tmp_path pytest fixture * improve potential_type doc str --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Shyue Ping Ong <shyuep@users.noreply.github.com> Co-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>
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