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4c02fbe | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 | """`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())
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