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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Updated repr to always include .success for ProgramOutputs and to sho… #39
…w this first. The last value in OptimizationResults.energies is nan if the last calulation failed.