https://github.com/polyluxus/tools-for-orca.bash

Creating and submitting ORCA input; processing ORCA output.
https://github.com/polyluxus/tools-for-orca.bash

bash-script computational-chemistry orca orca-quantum-chemistry

Last synced: about 2 months ago
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Creating and submitting ORCA input; processing ORCA output.

• Host: GitHub
• URL: https://github.com/polyluxus/tools-for-orca.bash
• Owner: polyluxus
• License: gpl-3.0
• Created: 2018-10-24T20:17:51.000Z (about 6 years ago)
• Default Branch: master
• Last Pushed: 2019-09-09T15:51:44.000Z (over 5 years ago)
• Last Synced: 2023-10-19T17:54:36.447Z (about 1 year ago)
• Topics: bash-script, computational-chemistry, orca, orca-quantum-chemistry
• Language: Shell
• Size: 85 KB
• Stars: 3
• Watchers: 1
• Forks: 1
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# tools-for-orca.bash

The intention of this repository is to provide some scripts

which should help with the execution and submission of ORCA.

Currently only a submission script is available,

and it is pretty much tailored to the RWTH Cluster (CLAIX18).

To view a short description, issue:

```

orca.submit.sh -h

```

Configuration of the script with the files

`orca.tools.rc` or `.orca.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.