Configuration

moTSart uses Hydra-Zen for managing configurations. This page describes the environment configuration class. To see examplex on how to use other configuration classes please refer to the pipeline documentation and the API reference.

Environment Config

The env group sets paths, reaction data, and solver locations.

@dataclass
class EnvironmentConfig:
    rxn_csv: str
    rxn_num: Optional[int]
    rxn_id: Optional[int]
    solvent: Optional[str]
    orca_path: str
    xtb_path: str
    results_folder: str = "results"
    vdw_coef: float = 0.9

Predefined Environments

Examples:

localcluster

Local machine setup:

python -m motsart.complex_finder.complex_finder env=local env.rxn_num=0

Cluster/SLURM setup:

python -m motsart.complex_finder.complex_finder env=cluster env.rxn_num=0

Overriding Values

Hydra lets you override any field from CLI.

# Override results folder
python -m motsart.complex_finder.complex_finder env=test env.results_folder=my_results

# Override multiple values
python -m motsart.complex_finder.complex_finder env=test env.rxn_num=1 optim_cfg.n_confs=256

# Sweep multiple reactions
python -m motsart.complex_finder.complex_finder -m env=test "env.rxn_num=range(0,2)"

Module-Specific Group Usage

Different modules require different config groups. Common examples:

# Complex finder (optim_cfg + afir_cfg + env)
python -m motsart.complex_finder.complex_finder env=test optim_cfg=test afir_cfg=test env.rxn_num=0

# Validator (validator_cfg + validator + env)
python -m motsart.validator.base_validator env=test validator_cfg=test validator=xtb env.rxn_num=0

Adding a New Environment

Add your preset in src/motsart/conf.py.

env_store(
    EnvironmentConfig(
        rxn_csv='data/my_reactions.csv',
        rxn_num=0,
        rxn_id=None,
        orca_path='/path/to/orca',
        xtb_path='/path/to/xtb',
        solvent='water',
        results_folder='results_custom',
    ),
    name="my_env"
)

Then use it:

python -m motsart.complex_finder.complex_finder env=my_env

Dataclass Definitions

Dataclasses are defined in src/motsart/conf_default.py. See the API Reference for generated module docs.