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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Catch geometric exceptions in the geometric adapter and raise qcop Ge… #17
…ometricError. Fixes issue where BigChem raises errors from geomeTRIC but when they are re-raised in ChemCloud without geometric installed the exception class cannot be found and crashes the server.
…ometricError. Fixes issue where BigChem raises errors from geomeTRIC but when they are re-raised in ChemCloud without geometric installed the exception class cannot be found and crashes the server.