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Source: qcengine
Section: python
Priority: optional
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>
Build-Depends: debhelper (>= 12),
dh-python,
python3-all,
python3-cpuinfo,
python3-msgpack,
python3-numpy,
python3-setuptools,
python3-pint,
python3-psutil,
python3-pydantic (>= 1.8.2),
python3-pytest,
python3-pytest-cov,
python3-qcelemental (>= 0.23.0)
Standards-Version: 4.1.3
Homepage: https://github.com/MolSSI/QCEngine
Vcs-Browser: https://salsa.debian.org/debichem-team/qcengine
Vcs-Git: https://salsa.debian.org/debichem-team/qcengine.git
Package: python3-qcengine
Section: python
Architecture: all
Depends: ${python3:Depends},
${shlibs:Depends},
${misc:Depends}
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.
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