BSD Ports

science/py-optking 0.5.0_1 FreeBSD

Python version of the PSI4 geometry optimization program by R.A. King

System
FreeBSD
Repository
FreeBSD ports
Maintainer
[email protected]
License
BSD3CLAUSE
Categories
science, python
Package size
418.1 KiB, 2681.9 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

SystemPortVersion
FreeBSDscience/py-optking0.5.0_1
DragonFlyscience/py-optking0.3.0_1

Install

Binary package:

pkg install py312-optking

From the ports tree:

cd /usr/ports/science/py-optking/ && make install clean

To depend on this port in another port's Makefile:

RUN_DEPENDS=	py312-optking>0:science/py-optking

Packages

The version each package repository carries. “-” means the repository builds no package of it, “n/a” that there is no such repository.

Repositoryaarch64amd64armv6armv7i386
FreeBSD:14:latest0.5.0_10.5.0_1-0.3.0_10.5.0_1
FreeBSD:14:quarterly0.5.0_10.5.0_1n/a0.3.0_10.5.0_1
FreeBSD:15:latest0.5.0_10.5.0_1n/a0.3.0_10.3.0_1
FreeBSD:15:quarterly0.5.0_10.5.0_1n/an/an/a
FreeBSD:16:latest0.5.0_10.5.0_1n/an/an/a
FreeBSD:16:quarterlyn/an/an/an/an/a

Dependencies

As this port's Makefile names them.

Runtime 4

Test 1

The full lists below include those, and their dependencies in turn.

Build dependencies 11
Run dependencies 306

The first 100 are listed.

Required by 1

Configuration

No options to configure.

USES
python
Service scripts
none

Files

distinfo 1
FileSizeSHA256
psi-rking-optking-0.5.0_GH0.tar.gz1.01735e+0692cd81b5824d5570c054dc007a1f6e346f26546735e64fc5e814316ba31e62e9

Commit history 0

No commits in the history this site was built from.