| """Tools for post-processing haddock3 runs.""" |
|
|
| import os |
| import shutil |
| import tarfile |
|
|
| from haddock import log |
| from haddock.clis.cli_analyse import ANA_FOLDER |
| from haddock.core.typing import Optional |
|
|
|
|
| def archive_run(run_dir: str, delete: bool = True) -> tuple[str, Optional[str]]: |
| """Create an archive of the haddock3 run directory and analysis. |
| |
| Parameters |
| ---------- |
| run_dir : str |
| Path to the run directory |
| delete : bool, optional |
| Should the un-archived directory be deleted?, by default False |
| |
| Returns |
| ------- |
| tuple[str, Optional[str]] |
| run_archive_fname : str |
| Path to the run archive |
| analysis_archive_fname : Optional[str] |
| Path to the run analysis archive |
| """ |
| log.info("Creating an archive of the run") |
| |
| run_archive_fname = f"{run_dir}.tgz" |
| with tarfile.open(run_archive_fname, "w:gz") as tar: |
| tar.add(run_dir, arcname=os.path.basename(run_dir)) |
|
|
| |
| analysis_archive_fname = None |
| if os.path.exists(f"{run_dir}/{ANA_FOLDER}"): |
| analysis_archive_fname = f"{run_dir}_{ANA_FOLDER}.tgz" |
| with tarfile.open(analysis_archive_fname, "w:gz") as tar: |
| tar.add(f"{run_dir}/{ANA_FOLDER}", arcname=f"{run_dir}_{ANA_FOLDER}") |
|
|
| if delete: |
| shutil.rmtree(run_dir) |
|
|
| return run_archive_fname, analysis_archive_fname |
