v2.2.0

⚠️ Behavior changes

Invocations that previously "succeeded" as silent no-ops now exit 1 with an error message:

• --freq now matches the nearest normal mode within 1 cm⁻¹ instead of requiring exact float equality. Previously, a near-miss value (e.g. -500 vs an actual −500.123 cm⁻¹) silently wrote an undisplaced geometry while printing "processing". An unmatched frequency now errors and writes no file.
• --freqnum is validated against the number of modes; out-of-range values error instead of writing an undisplaced input.
• Missing input files are reported: pyqrc typo.log exits 1 with x typo.log: no such file (previously: silent exit 0).

Fixes

• --qcoord works from pip installs again: the wheel now ships run_g16.sh (it previously contained only the .py files, so this mode crashed for every pip-installed user). Wheel contents are now verified in CI on every commit and before every release.
• Option values ending in .log/.out (e.g. --name backup.log) are no longer mistakenly treated as input files.

Improvements

• Library use: QRCGenerator(..., write=False) computes the displaced geometry with no files written; parsing, computation, and file output are now separate steps (compute_displacement() is pure and never mutates parsed data). New QRCModeError exception exported.
• Dependency bounds: cclib>=1.8.1,<2, numpy>=1.22. Note: ORCA 6 outputs need a newer cclib than the 1.8.1 release — see the README "ORCA 6 compatibility" section.
• Python 3.13 added to the test matrix and classifiers.
• Releases are now published to PyPI automatically via Trusted Publishing.

Full changelog: v2.1.0...v2.2.0

2.1.0

What's Changed

• ORCA Input by @LesTuche in #7
• merge developments to master by @bobbypaton in #8
• dev by @bobbypaton in #9

New Contributors

• @LesTuche made their first contribution in #7

Full Changelog: v1.0.4...v2.1.0

1.0.4

Uses cclib to process orca, qchem and gaussian outputs

version 1.0.3

May 24 2021

Version 1.0.2

May 2021 release

version 1.0.1

v1.0.1

updated tests

version 1.0

v1.0

Update README.md