BSD Portsscience/py-qcelemental 0.28.0 DragonFly
Essentials for quantum chemistry
- System
- DragonFly
- Repository
- DPorts
- Maintainer
- [email protected] (as in FreeBSD)
- License
- BSD3CLAUSE
- Categories
- python, science
- Package size
- 574.7 KiB, 5147.5 KiB installed
Description
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.
In the other systems
The newest version among them is 0.51.2, as upstream numbers it.
| System | Port | Version | Vulnerabilities | Status | Maintainer | Last update |
|---|---|---|---|---|---|---|
| DragonFly | science/py-qcelemental | 0.28.0 behind since 2026-07-24 | none known | - | [email protected] | - |
| FreeBSD | science/py-qcelemental | 0.51.2 newest | none known | - | [email protected] | 2026-10-11 |
| HardenedBSD | science/py-qcelemental | 0.51.1 behind since 2026-10-11 | no data | - | [email protected] | - |
| GhostBSD | science/py-qcelemental | 0.51.1 behind since 2026-10-11 | no data | - | [email protected] | - |
Install
Binary package:
pkg install py311-qcelementalFrom DPorts:
cd /usr/dports/science/py-qcelemental && make install cleanDependency graph
Ports that need it on the left, what it needs to run on the right; at most 8 of each. "Dependencies" below lists them all.