Comments (1)
If this isn't at least responded to by the end of this week, I'll push the branch to the cclib fork and set our CI to use that.
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Related Issues (20)
- Request: Free Energies for nwchem HOT 1
- Issue with G16 files ccget --list HOT 1
- Is `mooccnos` a supported `ccData` attribute? HOT 2
- Update documentation for `optdone`
- The `cclib2ase` `write_trajectory` utility breaks if `atomcharges` are not present in the `ccData`
- Drop 3.7 and add 3.11 to test suite HOT 3
- Add `ruff` as universal linter for `cclib` HOT 3
- Enable ruff lints and fix them
- Issue with NWChem and anlready optimized systems HOT 1
- ORCA parsing error HOT 1
- `free_energy` vs. `freeenergy` issue in `cclib2ase.py`
- Release v1.8.1 HOT 12
- xTB: Support parsing of more auxiliary files
- Feature Request: Periodic boundary conditions HOT 3
- Faulty install on `master` HOT 1
- cclib 2.0 paper authorship and invite HOT 16
- V2 Meta Issue HOT 3
- Test dependencies should not be required at collection time
- code coverage is very slow with Python 3.12 HOT 3
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