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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Added ProgramFailure object to exceptions before raising them in the … #6
…adapter.compute() method. This enables BigChem to raise exceptions on calculations using qcop but still return all computing context to end users.