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https://github.com/jagot/gamess.jl

Last synced: 6 days ago
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Host: GitHub
URL: https://github.com/jagot/gamess.jl
Owner: jagot
License: mit
Created: 2020-11-14T16:15:44.000Z (about 4 years ago)
Default Branch: master
Last Pushed: 2020-11-20T07:57:08.000Z (about 4 years ago)
Last Synced: 2024-11-15T18:34:59.339Z (2 months ago)
Language: Julia
Size: 377 KB
Stars: 0
Watchers: 2
Forks: 1
Open Issues: 0
Metadata Files:
- Readme: README.md
- License: LICENSE

Awesome Lists containing this project

README

        # Gamess

[![Stable](https://img.shields.io/badge/docs-stable-blue.svg)](https://jagot.github.io/Gamess.jl/stable)

[![Dev](https://img.shields.io/badge/docs-dev-blue.svg)](https://jagot.github.io/Gamess.jl/dev)

[![Build Status](https://github.com/jagot/Gamess.jl/workflows/CI/badge.svg)](https://github.com/jagot/Gamess.jl/actions)

[![Coverage](https://codecov.io/gh/jagot/Gamess.jl/branch/master/graph/badge.svg)](https://codecov.io/gh/jagot/Gamess.jl)

Simple library to parse selected pieces of output from

[GAMESS-US](https://www.msg.chem.iastate.edu/gamess/).

Run

```julia

using Gamess

Gamess.load(filename)

```

where `filename` is a file containing the textual output from a GAMESS

run. At the moment, it will read some metadata, the coordinates and

charges of the nuclei in the  molecule, and CIS excited states and

dipole transition moments (if present, supports `CITYP=CIS` and `GUGA`).