Package: python3-qcengine
Source: qcengine
Version: 0.34.2-1
Architecture: all
Maintainer: Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
Original-Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Installed-Size: 1855
Depends: python3-cpuinfo, python3-packaging, python3-psutil, python3-pydantic (>= 1.8.2), python3-qcelemental (>= 0.23.0), python3-yaml, python3:any
Section: python
Priority: optional
Homepage: https://github.com/MolSSI/QCEngine
Description: 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.
