qp.manager.job_scripts.write_sge_job

qp.manager.job_scripts.write_sge_job(job_name, gpus, memory)[source]

Generate a Sun Grid Engine (SGE) submission script for TeraChem.

Creates a bash script with SGE directives for GPU job submission. Includes a minimum runtime enforcement (10 minutes) to prevent scheduler issues with very short jobs.

Parameters:

  • job_name (str) – Name for the SGE job (prefixed with ‘Z’ in the script).

  • gpus (int) – Number of GPUs/parallel threads to request.

  • memory (str) – Memory allocation string (e.g., '8G').

Returns:

Complete SGE submission script content.

Return type:

str