iphasimulator.workflows.hpc

Config-driven workflow helpers for scripted and HPC runs.

Attributes

DEFAULT_WORKFLOW_CONFIG

Functions

load_workflow_config(→ dict[str, Any])	Load a YAML workflow config and apply defaults.
targets_from_config(...)	Parse validation targets from workflow config.
target_stage_name(→ str)	Return the short target name used for MD output directories.
workflow_plan(→ list[str])	Return human-readable planned workflow actions.
render_slurm_script(→ str)	Render a SLURM submission script for a configured workflow.

Module Contents

iphasimulator.workflows.hpc.DEFAULT_WORKFLOW_CONFIG: dict[str, Any]

iphasimulator.workflows.hpc.load_workflow_config(path: str | pathlib.Path) → dict[str, Any]

Load a YAML workflow config and apply defaults.

iphasimulator.workflows.hpc.targets_from_config(config: dict[str, Any]) → tuple[iphasimulator.workflows.validation.ValidationTarget, ...]

Parse validation targets from workflow config.

iphasimulator.workflows.hpc.target_stage_name(target: iphasimulator.workflows.validation.ValidationTarget) → str

Return the short target name used for MD output directories.

iphasimulator.workflows.hpc.workflow_plan(config: dict[str, Any]) → list[str]

Return human-readable planned workflow actions.

iphasimulator.workflows.hpc.render_slurm_script(*, config_path: str | pathlib.Path, repo_root: str | pathlib.Path = '.', config: dict[str, Any] | None = None) → str

Render a SLURM submission script for a configured workflow.