| """Package a built GROMACS system + rendered templates into a downloadable zip.""" |
| from __future__ import annotations |
| import datetime as _dt |
| import zipfile |
| from pathlib import Path |
|
|
| from casmd.bundle.renderer import list_template_names, render |
| from casmd.bundle.spec import BundleSpec |
|
|
|
|
| _SYSTEM_FILES = ("system.top", "system.gro", "system_solvated.pdb") |
|
|
|
|
| def package_bundle(system_dir: Path, spec: BundleSpec, output_zip: Path) -> Path: |
| """Zip a built GROMACS system + rendered MDPs + run/submit/analyze scripts. |
| |
| Top-level dir inside the zip is `<spec.job_name>/`. |
| """ |
| system_dir = Path(system_dir) |
| output_zip = Path(output_zip) |
| output_zip.parent.mkdir(parents=True, exist_ok=True) |
|
|
| today = _dt.date.today().isoformat() |
|
|
| with zipfile.ZipFile(output_zip, "w", zipfile.ZIP_DEFLATED) as zf: |
| prefix = f"{spec.job_name}/" |
|
|
| |
| for fname in _SYSTEM_FILES: |
| src = system_dir / fname |
| if src.exists(): |
| zf.write(src, prefix + fname) |
|
|
| |
| for tname in list_template_names(): |
| text = render(tname, spec, extra={"generated_date": today}) |
| zf.writestr(prefix + tname, text) |
|
|
| return output_zip |
|
|
