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Bugfix: io.pwscf.PWInput.from_str() #3931

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merged 4 commits into from
Aug 6, 2024

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jsukpark
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Summary

Fix wrong parsing in io.pwscf.PWInput.from_str() of

  • Namelist options ending with comma (,), and
  • ATOMIC_SPECIES and ATOMIC_POSITIONS cards for structures with oxidation states,

to close #3930

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
@janosh janosh force-pushed the master branch 2 times, most recently from e3fbc67 to 41e6d99 Compare August 3, 2024 19:01
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thanks for the fix and new test @jsukpark! 👍

@janosh janosh added io Input/output functionality fix Bug fix PRs labels Aug 6, 2024
@janosh janosh enabled auto-merge (squash) August 6, 2024 14:15
@janosh janosh merged commit 99f62d2 into materialsproject:master Aug 6, 2024
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Bugs in io.pwscf.PWInput.from_str() method
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