python3-qcengine - 0.30.0-2 main

QCEngine provides a wrapper to ingest and produce QCSchema for a variety of
quantum chemistry programs, most notably Psi4, NWchem, RDKit and Mopac.
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Other supported (possibly proprietary) packages include DFTD3, MOLPRO, MPD2,
OpenMM, Q-Chem, Turbomole, xtb, CFour, GAMESS, Terachem and TorchANI.