https://github.com/theochem/gopt

Python library for optimizing molecular structures and determining chemical reaction pathways.
https://github.com/theochem/gopt

chemical-reactions geometry-optimization quantum-chemistry reaction-path

Last synced: 5 months ago
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Python library for optimizing molecular structures and determining chemical reaction pathways.

• Host: GitHub
• URL: https://github.com/theochem/gopt
• Owner: theochem
• License: lgpl-3.0
• Created: 2021-02-19T12:11:04.000Z (about 4 years ago)
• Default Branch: master
• Last Pushed: 2024-05-03T16:23:51.000Z (12 months ago)
• Last Synced: 2024-05-03T19:00:17.836Z (12 months ago)
• Topics: chemical-reactions, geometry-optimization, quantum-chemistry, reaction-path
• Language: Python
• Homepage:
• Size: 737 KB
• Stars: 9
• Watchers: 8
• Forks: 2
• Open Issues: 6
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# GOpt

[![Python](https://img.shields.io/badge/python-3.6-blue.svg)](https://docs.python.org/3.6/)

[![Build Status](https://travis-ci.org/tczorro/gbasis.svg?branch=master)](https://github.com/tczorro/GOpt)

[![License: GPL v3](https://img.shields.io/badge/License-GPL%20v3-blue.svg)](https://github.com/tczorro/GOpt/blob/master/LICENSE)

[![codecov](https://codecov.io/gh/tczorro/GOpt/branch/master/graph/badge.svg?token=Yo3TmFd3sf)](https://codecov.io/gh/tczorro/GOpt)

## Warning!

Right now we are rewriting `Gopt` from scratch. We are therefore no longer developing or supporting this version. The new `Gopt` should be out in a few months!

## Synopsis

GOpt is a python(3.6+) package for quantum chemistry geometry optimization. It

provides robust performance for both energy minimization and transition state

search.

## License

GOpt is distributed under the conditions of the GPL License version 3 (GPLv3)

You are free to use `GOpt` for any purpose. However, `GOpt`, or any derived

version, can only be (re)distributed under the same license conditions.

## Build Dependence

`Numpy`

`importlib_resources`

## Test Dependence

`pytest`

`tox`

## CI Tests

```bash

tox

```

## Installation

```bash

python ./setup.py install

```