CCMSI has published a concise guide for designing predictable, queue-friendly pipelines for quantum-chemical workloads. The document recommends small validation inputs for rapid trial runs, checkpoint intervals aligned with scheduler policies, and deterministic seeds to enable fair performance comparisons. We outline patterns for parameterized job submission scripts that surface cores, memory, and wall-time requests explicitly, improving maintainability across clusters.
The guide also addresses file-system considerations—temporary scratch usage, staged integral files, and cleanup policies that preserve provenance while reducing storage pressure. Readers will find examples of minimal regression suites that guard against silent changes introduced by library updates or new compiler flags. Together, these conventions support reliable throughput without sacrificing transparency or scientific rigor.