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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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Update models to qcio 0.3.0 flattened structures. Changed argument or… #2

Closed coltonbh closed 1 year ago

coltonbh commented 1 year ago

…der to compute() so compute_args() follows the same pattern. Added QCEngineAdapter.