| """`casmd-bundle` CLI: produce a single zip ready for HPC submission.""" |
| from __future__ import annotations |
| import argparse |
| from pathlib import Path |
|
|
| from casmd.bundle.packager import package_bundle |
| from casmd.bundle.spec import BundleSpec |
|
|
|
|
| def main(argv: list[str] | None = None) -> int: |
| p = argparse.ArgumentParser(prog="casmd-bundle", |
| description="Package a built GROMACS system into an HPC-ready zip.") |
| p.add_argument("system_dir", type=Path, help="Directory from `casmd-build` (system.top/.gro live here)") |
| p.add_argument("-o", "--output", type=Path, required=True, help="Output zip path") |
| p.add_argument("--name", default="casmd_run", help="Job name (top-level dir inside the zip)") |
| p.add_argument("--production-ns", type=float, default=500.0, help="Production length in ns") |
| p.add_argument("--nvt-ps", type=float, default=500.0) |
| p.add_argument("--npt-ps", type=float, default=500.0) |
| p.add_argument("--temp", type=float, default=310.15, help="Temperature in K") |
| p.add_argument("--account", default="hsinglab") |
| p.add_argument("--partition", default="gpu-l20") |
| p.add_argument("--gpus-per-node", default="l20:4") |
| p.add_argument("--cpus-per-task", type=int, default=64) |
| p.add_argument("--time-hours", type=int, default=72) |
| p.add_argument("--email") |
| p.add_argument("--gmx", default="gmx_mpi", help="GROMACS binary name") |
| p.add_argument("--no-spack", action="store_true", help="Do not emit `spack env activate` in submit.sh") |
| args = p.parse_args(argv) |
|
|
| spec = BundleSpec( |
| production_ns=args.production_ns, |
| nvt_ps=args.nvt_ps, |
| npt_ps=args.npt_ps, |
| temperature_K=args.temp, |
| job_name=args.name, |
| account=args.account, |
| partition=args.partition, |
| gpus_per_node=args.gpus_per_node, |
| cpus_per_task=args.cpus_per_task, |
| time_hours=args.time_hours, |
| email=args.email, |
| gmx_binary=args.gmx, |
| spack_env=None if args.no_spack else "gromacs", |
| ) |
| out = package_bundle(args.system_dir, spec, args.output) |
| print(f"Wrote bundle: {out}") |
| return 0 |
|
|
|
|
| if __name__ == "__main__": |
| raise SystemExit(main()) |
|
|
