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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Raise AdapterInputError rather than NotImplementedError if propagate_… #10
…wfn=True passed to an adapter that does not support it. Fixes a 500 server error in ChemCloud Server caused by this exception falling outside of the except QCOPBaseError block to properly generate an exc.program_failure objects. https://github.com/mtzgroup/chemcloud-client/issues/46.
…wfn=True passed to an adapter that does not support it. Fixes a 500 server error in ChemCloud Server caused by this exception falling outside of the except QCOPBaseError block to properly generate an exc.program_failure objects. https://github.com/mtzgroup/chemcloud-client/issues/46.