Upgraded to qcio>=0.8.1 to fix QCElemental default sneaky rotation an…

coltonbh / qcop

A package for operating Quantum Chemistry programs using qcio standardized data structures. Compatible with TeraChem, psi4, QChem, NWChem, ORCA, Molpro, geomeTRIC and many more.

MIT License

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Upgraded to qcio>=0.8.1 to fix QCElemental default sneaky rotation an… #21

Closed coltonbh closed 5 months ago

coltonbh commented 5 months ago

…d translation of Molecule coordinates without user consent.

coltonbh commented 5 months ago

mypy checks not passing due to new py.typed in qcio. Fix in a separate PR!