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[ Paquet source : qcengine ]
Paquet : python3-qcengine (0.30.0-2)
Liens pour python3-qcengine
Télécharger le paquet source qcengine :
Responsables :
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.
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Télécharger python3-qcengine
| Architecture | Taille du paquet | Espace occupé une fois installé | Fichiers |
|---|---|---|---|
| all | 215,2 ko | 1 829,0 ko | [liste des fichiers] |