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[ Paquet source : qcengine ]
Paquet : python3-qcengine (0.21.0-2)
Liens pour python3-qcengine
Ressources Trisquel :
Télécharger le paquet source qcengine :
Responsable :
Original Maintainers:
- Debichem Team (Archive du courrier électronique)
- Michael Banck
Ressources externes :
- Page d'accueil [github.com]
Paquets similaires :
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.
Autres paquets associés à python3-qcengine
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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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Télécharger python3-qcengine
| Architecture | Taille du paquet | Espace occupé une fois installé | Fichiers |
|---|---|---|---|
| all | 182,8 ko | 1426 ko | [liste des fichiers] |