MLIP Training
- alomancy.mlip.committee_remote_submitter.committee_remote_submitter(remote_info: RemoteInfo, base_name: str, _target_file: str, function: Callable, seed: int = 803, size_of_committee: int = 5, function_kwargs: dict[str, Any] | None = None) None[source]
- alomancy.mlip.mace_wfl.mace_fit(mlip_committee_job_dict: dict, seed: int, workdir_str: str, fit_idx: int = 0, _mace_fit_cmd: str = 'mace_run_train')[source]
Minimal MACE model fitting function.
- Parameters:
fitting_configs_path (str or Path) – Path to the training data file (XYZ or similar).
mace_name (str) – Name/label for the MACE model.
mace_fit_params (dict) – Hyperparameters passed as CLI flags to mace_run_train.
mace_fit_cmd (str, optional) – Path/command for mace_run_train. Auto-detected if None.
run_dir (str, optional) – Directory to run fitting in. Created if it doesn’t exist.