qcengine 0.23.0-1 source package in Ubuntu
Changelog
qcengine (0.23.0-1) unstable; urgency=medium * New upstream release. * debian/patches/fix_version.py: Removed, no longer needed. -- Michael Banck <email address hidden> Sat, 02 Apr 2022 16:29:35 +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_0.23.0-1.dsc | 2.1 KiB | 61d92f88854bdf41d252814be22bf4fc5bab40fb111755a1584cb1beac964d11 |
| qcengine_0.23.0.orig.tar.xz | 222.5 KiB | d083f589a287362cba4a3bde09c7af6546dcae0587429462d1e01dbdce0e80db |
| qcengine_0.23.0-1.debian.tar.xz | 2.4 KiB | 93ccc65d7c27097f40a6387800e61526edf98823456d6433de9242c0e723c203 |
Available diffs
- diff from 0.21.0-2 to 0.23.0-1 (3.6 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.
