[ 源代码： qcengine ]
软件包：python3-qcengine（0.29.0-1）
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.
其他与 python3-qcengine 有关的软件包
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- dep: python3
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- dep: python3-cpuinfo
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- dep: python3-qcelemental (>= 0.23.0)
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- dep: python3-yaml
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