qp.manager.submit.prepare_jobs

qp.manager.submit.prepare_jobs(job_count, method)[source]

Identify jobs ready for submission without submitting them.

Scans the output directory for cluster directories that have QM input files but no .submit_record or qmscript.out, indicating they haven’t been submitted yet.

Parameters:

  • job_count (int) – Maximum number of jobs to prepare.

  • method (str) – DFT method name (subdirectory under each chain directory).

Returns:

Each tuple contains (qm_path, pdb_dir, structure_dir) for jobs ready to submit.

Return type:

list of tuple