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changing radical log directory from new param #40

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changing radical log directory from new param #40

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69fcd72
Merge pull request #36 from DeepDriveMD/develop
braceal Jul 6, 2021
4767bd9
changing radical log directory from new param
lee212 Jul 20, 2021
36c4d87
feature is merged to entk's devel branch
lee212 Aug 23, 2021
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2 changes: 2 additions & 0 deletions deepdrivemd/config.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down Expand Up @@ -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(),
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3 changes: 2 additions & 1 deletion deepdrivemd/deepdrivemd.py
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Expand Up @@ -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
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2 changes: 1 addition & 1 deletion setup.cfg
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Expand Up @@ -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
Expand Down