Bugfix: io.pwscf.PWInput.from_str()#3931
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janosh merged 4 commits intomaterialsproject:masterfrom Aug 6, 2024
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Fixes wrong parsing of: - Namelist options ending with comma (`,`) - `ATOMIC_SPECIES` and `ATOMIC_POSITIONS` cards for structures with oxidation states
- Must only have one of either + or - in oxidation states, not one of both
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Summary
Fix wrong parsing in
io.pwscf.PWInput.from_str()of,), andATOMIC_SPECIESandATOMIC_POSITIONScards for structures with oxidation states,to close #3930