BSD Portsscience/py-optking 0.3.0_1 DragonFly
Python version of the PSI4 geometry optimization program by R.A. King
- System
- DragonFly
- Repository
- DPorts
- Maintainer
- [email protected] (as in FreeBSD)
- License
- BSD3CLAUSE
- Categories
- python, science
- Package size
- 319.0 KiB, 2223.7 KiB installed
Description
optking (also known as pyoptking) is a rewrite of the c++ optking module in psi4.This rewrite was undertaken to enable future development and for use with recent interoperability efforts (e.g. MolSSI QCArchive and QCDB). optking is focused on optimization of molecular geometries: finding minima, transition states, and reaction paths. Current work is focused especially on expanding the reaction path methods.
In the other systems
| System | Port | Version |
|---|---|---|
| DragonFly | science/py-optking | 0.3.0_1 |
| FreeBSD | science/py-optking | 0.5.0_1 |
| HardenedBSD | science/py-optking | 0.5.0_1 |
| GhostBSD | science/py-optking | 0.5.0_1 |
Install
Binary package:
pkg install py311-optkingFrom DPorts:
cd /usr/dports/science/py-optking && make install cleanDependencies
Run dependencies 5
No port depends on this one.