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v4.2.0
What's Changed
- Merging cclib with Jupyter Notebook version by @jvalegre in #58
- GV4 by @bobbypaton in #79
- Fix precision bug in
mucalculation due to float32 scaling factor by @m9n1 in #87 - Add regression test for scaling_refs index bounds in vib_scale_factors by @Copilot in #92
- Update scaling_refs reference array in vib_scale_factors.py by @HughesChem in #91
- Added ORCA parsing by @aligfellow in #89
- fix: CodeRabbit auto-fixes for PR #93 by @coderabbitai[bot] in #95
- 📝 Add docstrings to
testingby @coderabbitai[bot] in #94 - Testing by @bobbypaton in #93
New Contributors
- @m9n1 made their first contribution in #87
- @Copilot made their first contribution in #92
- @HughesChem made their first contribution in #91
- @aligfellow made their first contribution in #89
- @coderabbitai[bot] made their first contribution in #95
Full Changelog: v3.2...v4.2.0