qp.manager.job_scripts.write_slurm_job¶
- qp.manager.job_scripts.write_slurm_job(job_name, gpus, memory)[source]¶
Generate a SLURM submission script for TeraChem.
Creates a bash script with SLURM directives for GPU job submission. Configured for systems with NVIDIA Volta GPUs and the TeraChem module.
- Parameters:
job_name (str) – Name for the SLURM job (used in output filenames).
gpus (int) – Number of GPUs to request.
memory (str) – Memory allocation (currently unused but kept for API consistency).
- Returns:
Complete SLURM submission script content.
- Return type:
str