…n-digest

Update cachix/install-nix-action digest to 5261181

…t-0.x

Update pre-commit hook astral-sh/ruff-pre-commit to v0.11.8

ORCA: more robust CASSCF parsing

See #1573

QChem: fix parsing TDDFT calculations with more than 99 excited states

Gaussian: always take last NBO charges for combined orbitals

FChk: parse multipole moments saved by Q-Chem

...and add trigger for parsing gradient from Q-Chem

FChk: implement geometry optimization attributes

…t-0.x

Update pre-commit hook astral-sh/ruff-pre-commit to v0.12.2

…fixes

Switch from pre-commit.ci to regular GitHub Actions workflow

ORCA: fix parsing singly-excited state calculations with over 1000 MOs

pre-commit/pre-commit-hooks/mixed-line-ending will allow files through that
are entirely CRLF (Windows) line endings.  We only want LF (Unix) line
endings.  There is the EditorConfig setting for this, but that is not enforced
as part of CI.  This technically allows non-CRLF and non-LF line endings
through, but those only exist on obsolete operating systems.

We continue to allow non-LF line endings, including a mix, in data files,
since they may originate from Windows.

pre-commit: forbid CRLF line endings in code once and for all