allow assigned occupancy to be skipped if present #1308
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berquist
requested changes
Nov 28, 2023
Co-authored-by: Eric Berquist <eric.berquist@gmail.com>
Co-authored-by: Eric Berquist <eric.berquist@gmail.com>
Duplicate word removed
Co-Authored-By: Anselm Hahn <Anselm.Hahn@gmail.com>
See astral-sh/ruff#2600. The current state of ruff does not fully transform into the isort black profile, and section orderings don't seem to be obeyed.
updates: - [github.com/PyCQA/isort: 5.13.0 → 5.13.2](PyCQA/isort@5.13.0...5.13.2) - [github.com/astral-sh/ruff-pre-commit: v0.1.7 → v0.1.8](astral-sh/ruff-pre-commit@v0.1.7...v0.1.8)
Yeah i started implementing this, and i think i got confused by #1297 thinking the answer was no in general, but i realize now that was ORCA specific so ill put it back in. |
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I do realize rebase is messed up and will fix, sorry. |
Co-Authored-By: Anselm Hahn <Anselm.Hahn@gmail.com>
updates: - [github.com/astral-sh/ruff-pre-commit: v0.1.8 → v0.1.9](astral-sh/ruff-pre-commit@v0.1.8...v0.1.9)
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If you have a copy of the branch before the rebase, or just a patch of the changes, I can try applying it. |
Thank you for offering, let me try once more to fix it just because i want to know how to do it right, but if i can't get it the next few days i will ask for your help. |
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This helps fix a secondary bug discovered while parsing the file provided in #1009.
In the problem file (cclib/cclib-data#177), the parsing failed due to the presence of an ASSIGNED OCCUPANCY block that set the MO occupations. This fix will simply skip this block if it is present allowing the file to be parsed.