[ ソース: qcengine ]
パッケージ: python3-qcengine (0.29.0-1)
python3-qcengine に関するリンク
Debian の資源:
qcengine ソースパッケージをダウンロード:
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外部の資源:
- ホームページ [github.com]
類似のパッケージ:
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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