[ Bron: qcengine ]
Pakket: python3-qcengine (0.26.0-1)
Verwijzigingen voor python3-qcengine
Debian bronnen:
Het bronpakket qcengine downloaden:
Beheerders:
Externe bronnen:
- Homepage [github.com]
Vergelijkbare pakketten:
Quantum chemistry program executor and IO standardizer
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.
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