python3-qcelemental Subpackage of python-qcelemental
Periodic table, physical constants, and molecule parsing for quantum chemistry
QCElemental is a resource module for quantum chemistry containing physical constants and periodic table data from NIST and molecule handlers. Periodic Table and Physical Constants data are pulled from NIST srd144 and srd121, respectively (details) in a renewable manner (class around NIST-published JSON file). This project also contains a generator, validator, and translator for Molecule QCSchema.
Releases Overview
| Release | Stable | Testing |
|---|---|---|
| Fedora Rawhide | 0.28.0-4.fc42 | - |
| Fedora 41 | 0.28.0-4.fc41 | - |
| Fedora 40 | 0.26.0-3.fc40 | - |
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Package Info
Package Info
- Upstream: https://github.com/MolSSI/QCElemental
- License(s): LicenseRef-Callaway-BSD
- Maintainer: jussilehtola
You can contact the maintainers of this package via email at
python-qcelemental dash maintainers at fedoraproject dot org.
Sources on Pagure