[ Källkod: qcengine ]
Paket: python3-qcengine (0.26.0-1)
Länkar för python3-qcengine
Debianresurser:
Hämta källkodspaketet qcengine:
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Externa resurser:
- Hemsida [github.com]
Liknande paket:
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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- dep: python3-pydantic (>= 1.8.2)
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- dep: python3-qcelemental (>= 0.23.0)
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- dep: python3-yaml
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Hämta python3-qcengine
| Arkitektur | Paketstorlek | Installerad storlek | Filer |
|---|---|---|---|
| all | 210,4 kbyte | 1.803,0 kbyte | [filförteckning] |