diff --git a/deepdrivemd/config.py b/deepdrivemd/config.py index e0211a51..c8836e8e 100644 --- a/deepdrivemd/config.py +++ b/deepdrivemd/config.py @@ -204,6 +204,7 @@ class ExperimentConfig(BaseSettings): gpus_per_node: int hardware_threads_per_cpu: int experiment_directory: Path + radical_session_directory: Path node_local_path: Optional[Path] molecular_dynamics_stage: MolecularDynamicsStageConfig aggregation_stage: AggregationStageConfig @@ -233,6 +234,7 @@ def generate_sample_config(): gpus_per_node=6, max_iteration=4, experiment_directory="/path/to/experiment", + radical_session_directory="/path/to/radical", node_local_path=None, molecular_dynamics_stage=MolecularDynamicsStageConfig(), aggregation_stage=AggregationStageConfig(), diff --git a/deepdrivemd/deepdrivemd.py b/deepdrivemd/deepdrivemd.py index c475e8a9..01b95abb 100644 --- a/deepdrivemd/deepdrivemd.py +++ b/deepdrivemd/deepdrivemd.py @@ -251,10 +251,11 @@ def parse_args() -> argparse.Namespace: port=int(os.environ["RMQ_PORT"]), username=os.environ["RMQ_USERNAME"], password=os.environ["RMQ_PASSWORD"], + config={'base_path':cfg.radical_session_directory} ) except KeyError: raise ValueError( - "Invalid RMQ environment. Please see README.md for configuring environment." + "Invalid RADICAL configurations, e.g. RMQ. Please see README.md for configuring environment." ) # Calculate total number of nodes required. Assumes 1 MD job per GPU diff --git a/setup.cfg b/setup.cfg index 3f33c599..5059a29a 100644 --- a/setup.cfg +++ b/setup.cfg @@ -22,7 +22,7 @@ packages= find: install_requires = pyyaml pydantic - radical.entk + radical.entk @ git+https://github.com/radical-cybertools/radical.entk@devel MDAnalysis numpy h5py==2.10.0