The ORCA Generator is a tool designed for simplifying the submission of computational chemistry jobs, using ORCA software, on various cluster setups. Due to the individual nature of cluster configurations across institutions, this tool requires users to provide a custom implementation of a jobscript class tailored to their specific cluster environment.
You are required to write your own implementation of a jobscript class to match your institutional setup. To assist you in this task, examples for PBS and SLURM clusters are provided with the classes PBS_Jobscript and SLURM_Jobscript.
To further configure the ORCA Generator for your needs:
- Change
ORCA_Generator.cmdto fit your specific requirements. - Look for
TODOcomments throughout the codebase to find places where your input is required.
To run the ORCA Generator, use the following command from your terminal:
python -m orca_generatorIf you have suggestions for improving this tool or have developed jobscript implementations that could benefit others in the community, please feel free to contribute to this project by submitting a pull request.
This project is licensed under the MIT License - see the LICENSE.md file for details.