https://github.com/polyluxus/tools-for-gamess.bash
Scripts to help with the execution of GAMESS
https://github.com/polyluxus/tools-for-gamess.bash
bash-script computational-chemistry gamess
Last synced: about 1 month ago
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Scripts to help with the execution of GAMESS
- Host: GitHub
- URL: https://github.com/polyluxus/tools-for-gamess.bash
- Owner: polyluxus
- License: gpl-3.0
- Created: 2019-09-05T11:43:01.000Z (almost 7 years ago)
- Default Branch: master
- Last Pushed: 2019-09-09T15:37:43.000Z (almost 7 years ago)
- Last Synced: 2025-10-24T14:42:18.412Z (8 months ago)
- Topics: bash-script, computational-chemistry, gamess
- Language: Shell
- Size: 43 KB
- Stars: 2
- Watchers: 1
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# tools-for-gamess.bash
The intention of this repository is to provide some scripts
which should help with the execution and submission of GAMESS.
Currently only a submission script is available,
and it is pretty much tailored to the RWTH Cluster (CLAIX18).
To view a short description, issue:
```
gamess.submit.sh -h
```
Configuration of the script with the files
`gamess.tools.rc` or `.gamess.toolsrc` (has precedence)
in one of the directories:
installation directory, `HOME`, `HOME/.config`, `PWD`.
The last found file will be applied.
## License
GNU General Public License v3.0
See [LICENSE](LICENSE) to see the full text.