[ Source: qcengine ]
Package: python3-qcengine (0.29.0-1)
Links for python3-qcengine
Debian Resources:
Download Source Package qcengine:
Maintainers:
External Resources:
- Homepage [github.com]
Similar packages:
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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Download python3-qcengine
| Architecture | Package Size | Installed Size | Files |
|---|---|---|---|
| all | 212.9 kB | 1,815.0 kB | [list of files] |