python3-qcengine
Quantum chemistry program executor and IO standardizer
Description
QCEngine provides a wrapper to ingest and produce QCSchema for a variety of quantum chemistry programs, most notably Psi4, NWchem, RDKit and Mopac. Other supported (possibly proprietary) packages include DFTD3, MOLPRO, MPD2, OpenMM, Q-Chem, Turbomole, xtb, CFour, GAMESS, Terachem and TorchANI.Upload more screenshots
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Homepage
https://github.com/MolSSI/QCEngine
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