qcengine 0.20.0-1 source package in Ubuntu
Changelog
qcengine (0.20.0-1) unstable; urgency=medium
* New upstream release.
* debian/control (Build-Depends): Add versioned Build-Depends on
python3-qcelemental (>= 0.23.0) and python3-pydantic (>= 1.8.2).
-- Michael Banck <email address hidden> Sun, 10 Oct 2021 15:00:37 +0200
Upload details
- Uploaded by:
- Debichem Team
- Uploaded to:
- Sid
- Original maintainer:
- Debichem Team
- Architectures:
- all
- Section:
- misc
- Urgency:
- Medium Urgency
See full publishing history Publishing
| Series | Published | Component | Section |
|---|
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| qcengine_0.20.0-1.dsc | 2.1 KiB | 20d12ccc0592cd54436d31817c7cc7d449cb1691f93621cf42f2fdf2e8a6d558 |
| qcengine_0.20.0.orig.tar.xz | 220.9 KiB | 5ef05dd72b03a2bc3c3d69e77eec6f73fe3dac53b86993a0fcf95ea623ba0367 |
| qcengine_0.20.0-1.debian.tar.xz | 2.4 KiB | 2394575e9159cbef2b26b05a4ed787bbf0c5b046771e998ac5448dc801e2d363 |
Available diffs
- diff from 0.17.0-1 to 0.20.0-1 (139.5 KiB)
No changes file available.
Binary packages built by this source
- python3-qcengine: 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.
