deb_control_files:
- control
- md5sums
- postinst
- prerm
deb_fields:
Architecture: all
Depends: python3-cpuinfo, python3-psutil, python3-pydantic (>= 1.8.2), python3-qcelemental
(>= 0.23.0), python3-yaml, python3:any
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.
Homepage: https://github.com/MolSSI/QCEngine
Installed-Size: '1815'
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Package: python3-qcengine
Priority: optional
Section: python
Source: qcengine
Version: 0.29.0-1
srcpkg_name: qcengine
srcpkg_version: 0.29.0-1