deepdrivemd.config
Schema of the YAML experiment file
Functions
- pydantic settings deepdrivemd.config.AgentStageConfig
Global agent configuration (written one per experiment).
Show JSON schema
{ "title": "AgentStageConfig", "description": "Global agent configuration (written one per experiment).", "type": "object", "properties": { "pre_exec": { "title": "Pre Exec", "default": [], "env_names": "{'pre_exec'}", "type": "array", "items": { "type": "string" } }, "executable": { "title": "Executable", "default": "", "env_names": "{'executable'}", "type": "string" }, "arguments": { "title": "Arguments", "default": [], "env_names": "{'arguments'}", "type": "array", "items": { "type": "string" } }, "cpu_reqs": { "title": "Cpu Reqs", "default": { "processes": 1, "process_type": null, "threads_per_process": 1, "thread_type": null }, "env_names": "{'cpu_reqs'}", "allOf": [ { "$ref": "#/definitions/CPUReqs" } ] }, "gpu_reqs": { "title": "Gpu Reqs", "default": { "processes": 0, "process_type": null, "threads_per_process": 0, "thread_type": null }, "env_names": "{'gpu_reqs'}", "allOf": [ { "$ref": "#/definitions/GPUReqs" } ] }, "task_config": { "title": "Task Config", "env_names": "{'task_config'}", "allOf": [ { "$ref": "#/definitions/AgentTaskConfig" } ] } }, "required": [ "task_config" ], "additionalProperties": false, "definitions": { "CPUReqs": { "title": "CPUReqs", "description": "radical.entk task.cpu_reqs parameters.", "type": "object", "properties": { "processes": { "title": "Processes", "default": 1, "env_names": "{'processes'}", "type": "integer" }, "process_type": { "title": "Process Type", "env_names": "{'process_type'}", "type": "string" }, "threads_per_process": { "title": "Threads Per Process", "default": 1, "env_names": "{'threads_per_process'}", "type": "integer" }, "thread_type": { "title": "Thread Type", "env_names": "{'thread_type'}", "type": "string" } }, "additionalProperties": false }, "GPUReqs": { "title": "GPUReqs", "description": "radical.entk task.gpu_reqs parameters.", "type": "object", "properties": { "processes": { "title": "Processes", "default": 0, "env_names": "{'processes'}", "type": "integer" }, "process_type": { "title": "Process Type", "env_names": "{'process_type'}", "type": "string" }, "threads_per_process": { "title": "Threads Per Process", "default": 0, "env_names": "{'threads_per_process'}", "type": "integer" }, "thread_type": { "title": "Thread Type", "env_names": "{'thread_type'}", "type": "string" } }, "additionalProperties": false }, "AgentTaskConfig": { "title": "AgentTaskConfig", "description": "Base class for specific agent configs to inherit.", "type": "object", "properties": { "experiment_directory": { "title": "Experiment Directory", "default": "set_by_deepdrivemd", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "stage_idx": { "title": "Stage Idx", "default": 0, "env_names": "{'stage_idx'}", "type": "integer" }, "task_idx": { "title": "Task Idx", "default": 0, "env_names": "{'task_idx'}", "type": "integer" }, "output_path": { "title": "Output Path", "default": "set_by_deepdrivemd", "env_names": "{'output_path'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "default": "set_by_deepdrivemd", "env_names": "{'node_local_path'}", "type": "string", "format": "path" } } } } }
- field task_config: deepdrivemd.config.AgentTaskConfig [Required]
- pydantic settings deepdrivemd.config.AgentTaskConfig
Base class for specific agent configs to inherit.
Show JSON schema
{ "title": "AgentTaskConfig", "description": "Base class for specific agent configs to inherit.", "type": "object", "properties": { "experiment_directory": { "title": "Experiment Directory", "default": "set_by_deepdrivemd", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "stage_idx": { "title": "Stage Idx", "default": 0, "env_names": "{'stage_idx'}", "type": "integer" }, "task_idx": { "title": "Task Idx", "default": 0, "env_names": "{'task_idx'}", "type": "integer" }, "output_path": { "title": "Output Path", "default": "set_by_deepdrivemd", "env_names": "{'output_path'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "default": "set_by_deepdrivemd", "env_names": "{'node_local_path'}", "type": "string", "format": "path" } } }
- Config
extra: str = allow
- Fields
- field experiment_directory: pathlib.Path = PosixPath('set_by_deepdrivemd')
- field node_local_path: Optional[pathlib.Path] = PosixPath('set_by_deepdrivemd')
- field output_path: pathlib.Path = PosixPath('set_by_deepdrivemd')
- field stage_idx: int = 0
- field task_idx: int = 0
- pydantic settings deepdrivemd.config.AggregationStageConfig
Global aggregation configuration (written one per experiment).
Show JSON schema
{ "title": "AggregationStageConfig", "description": "Global aggregation configuration (written one per experiment).", "type": "object", "properties": { "pre_exec": { "title": "Pre Exec", "default": [], "env_names": "{'pre_exec'}", "type": "array", "items": { "type": "string" } }, "executable": { "title": "Executable", "default": "", "env_names": "{'executable'}", "type": "string" }, "arguments": { "title": "Arguments", "default": [], "env_names": "{'arguments'}", "type": "array", "items": { "type": "string" } }, "cpu_reqs": { "title": "Cpu Reqs", "default": { "processes": 1, "process_type": null, "threads_per_process": 1, "thread_type": null }, "env_names": "{'cpu_reqs'}", "allOf": [ { "$ref": "#/definitions/CPUReqs" } ] }, "gpu_reqs": { "title": "Gpu Reqs", "default": { "processes": 0, "process_type": null, "threads_per_process": 0, "thread_type": null }, "env_names": "{'gpu_reqs'}", "allOf": [ { "$ref": "#/definitions/GPUReqs" } ] }, "skip_aggregation": { "title": "Skip Aggregation", "default": false, "env_names": "{'skip_aggregation'}", "type": "boolean" }, "task_config": { "title": "Task Config", "env_names": "{'task_config'}", "allOf": [ { "$ref": "#/definitions/AggregationTaskConfig" } ] } }, "required": [ "task_config" ], "additionalProperties": false, "definitions": { "CPUReqs": { "title": "CPUReqs", "description": "radical.entk task.cpu_reqs parameters.", "type": "object", "properties": { "processes": { "title": "Processes", "default": 1, "env_names": "{'processes'}", "type": "integer" }, "process_type": { "title": "Process Type", "env_names": "{'process_type'}", "type": "string" }, "threads_per_process": { "title": "Threads Per Process", "default": 1, "env_names": "{'threads_per_process'}", "type": "integer" }, "thread_type": { "title": "Thread Type", "env_names": "{'thread_type'}", "type": "string" } }, "additionalProperties": false }, "GPUReqs": { "title": "GPUReqs", "description": "radical.entk task.gpu_reqs parameters.", "type": "object", "properties": { "processes": { "title": "Processes", "default": 0, "env_names": "{'processes'}", "type": "integer" }, "process_type": { "title": "Process Type", "env_names": "{'process_type'}", "type": "string" }, "threads_per_process": { "title": "Threads Per Process", "default": 0, "env_names": "{'threads_per_process'}", "type": "integer" }, "thread_type": { "title": "Thread Type", "env_names": "{'thread_type'}", "type": "string" } }, "additionalProperties": false }, "AggregationTaskConfig": { "title": "AggregationTaskConfig", "description": "Base class for specific aggregation configs to inherit.", "type": "object", "properties": { "experiment_directory": { "title": "Experiment Directory", "default": "set_by_deepdrivemd", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "stage_idx": { "title": "Stage Idx", "default": 0, "env_names": "{'stage_idx'}", "type": "integer" }, "task_idx": { "title": "Task Idx", "default": 0, "env_names": "{'task_idx'}", "type": "integer" }, "output_path": { "title": "Output Path", "default": "set_by_deepdrivemd", "env_names": "{'output_path'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "default": "set_by_deepdrivemd", "env_names": "{'node_local_path'}", "type": "string", "format": "path" } } } } }
- field skip_aggregation: bool = False
- field task_config: deepdrivemd.config.AggregationTaskConfig [Required]
- pydantic settings deepdrivemd.config.AggregationTaskConfig
Base class for specific aggregation configs to inherit.
Show JSON schema
{ "title": "AggregationTaskConfig", "description": "Base class for specific aggregation configs to inherit.", "type": "object", "properties": { "experiment_directory": { "title": "Experiment Directory", "default": "set_by_deepdrivemd", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "stage_idx": { "title": "Stage Idx", "default": 0, "env_names": "{'stage_idx'}", "type": "integer" }, "task_idx": { "title": "Task Idx", "default": 0, "env_names": "{'task_idx'}", "type": "integer" }, "output_path": { "title": "Output Path", "default": "set_by_deepdrivemd", "env_names": "{'output_path'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "default": "set_by_deepdrivemd", "env_names": "{'node_local_path'}", "type": "string", "format": "path" } } }
- Config
extra: str = allow
- Fields
- field experiment_directory: pathlib.Path = PosixPath('set_by_deepdrivemd')
- field node_local_path: Optional[pathlib.Path] = PosixPath('set_by_deepdrivemd')
- field output_path: pathlib.Path = PosixPath('set_by_deepdrivemd')
- field stage_idx: int = 0
- field task_idx: int = 0
- pydantic settings deepdrivemd.config.BaseSettings
Show JSON schema
{ "title": "BaseSettings", "description": "Base class for settings, allowing values to be overridden by environment variables.\n\nThis is useful in production for secrets you do not wish to save in code, it plays nicely with docker(-compose),\nHeroku and any 12 factor app design.", "type": "object", "properties": {}, "additionalProperties": false }
- dump_yaml(cfg_path: Union[str, pathlib.Path]) None
- classmethod from_yaml(filename: Union[str, pathlib.Path]) deepdrivemd.config._T
- pydantic settings deepdrivemd.config.BaseStageConfig
Base configuration for all StageConfig objects.
Show JSON schema
{ "title": "BaseStageConfig", "description": "Base configuration for all StageConfig objects.", "type": "object", "properties": { "pre_exec": { "title": "Pre Exec", "default": [], "env_names": "{'pre_exec'}", "type": "array", "items": { "type": "string" } }, "executable": { "title": "Executable", "default": "", "env_names": "{'executable'}", "type": "string" }, "arguments": { "title": "Arguments", "default": [], "env_names": "{'arguments'}", "type": "array", "items": { "type": "string" } }, "cpu_reqs": { "title": "Cpu Reqs", "default": { "processes": 1, "process_type": null, "threads_per_process": 1, "thread_type": null }, "env_names": "{'cpu_reqs'}", "allOf": [ { "$ref": "#/definitions/CPUReqs" } ] }, "gpu_reqs": { "title": "Gpu Reqs", "default": { "processes": 0, "process_type": null, "threads_per_process": 0, "thread_type": null }, "env_names": "{'gpu_reqs'}", "allOf": [ { "$ref": "#/definitions/GPUReqs" } ] } }, "additionalProperties": false, "definitions": { "CPUReqs": { "title": "CPUReqs", "description": "radical.entk task.cpu_reqs parameters.", "type": "object", "properties": { "processes": { "title": "Processes", "default": 1, "env_names": "{'processes'}", "type": "integer" }, "process_type": { "title": "Process Type", "env_names": "{'process_type'}", "type": "string" }, "threads_per_process": { "title": "Threads Per Process", "default": 1, "env_names": "{'threads_per_process'}", "type": "integer" }, "thread_type": { "title": "Thread Type", "env_names": "{'thread_type'}", "type": "string" } }, "additionalProperties": false }, "GPUReqs": { "title": "GPUReqs", "description": "radical.entk task.gpu_reqs parameters.", "type": "object", "properties": { "processes": { "title": "Processes", "default": 0, "env_names": "{'processes'}", "type": "integer" }, "process_type": { "title": "Process Type", "env_names": "{'process_type'}", "type": "string" }, "threads_per_process": { "title": "Threads Per Process", "default": 0, "env_names": "{'threads_per_process'}", "type": "integer" }, "thread_type": { "title": "Thread Type", "env_names": "{'thread_type'}", "type": "string" } }, "additionalProperties": false } } }
- Fields
- field arguments: List[str] = []
- field cpu_reqs: deepdrivemd.config.CPUReqs = CPUReqs(processes=1, process_type=None, threads_per_process=1, thread_type=None)
- field executable: str = ''
- field gpu_reqs: deepdrivemd.config.GPUReqs = GPUReqs(processes=0, process_type=None, threads_per_process=0, thread_type=None)
- field pre_exec: List[str] = []
- pydantic settings deepdrivemd.config.BaseTaskConfig
Base configuration for all TaskConfig objects.
Show JSON schema
{ "title": "BaseTaskConfig", "description": "Base configuration for all TaskConfig objects.", "type": "object", "properties": { "experiment_directory": { "title": "Experiment Directory", "default": "set_by_deepdrivemd", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "stage_idx": { "title": "Stage Idx", "default": 0, "env_names": "{'stage_idx'}", "type": "integer" }, "task_idx": { "title": "Task Idx", "default": 0, "env_names": "{'task_idx'}", "type": "integer" }, "output_path": { "title": "Output Path", "default": "set_by_deepdrivemd", "env_names": "{'output_path'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "default": "set_by_deepdrivemd", "env_names": "{'node_local_path'}", "type": "string", "format": "path" } } }
- Config
extra: str = allow
- Fields
- field experiment_directory: pathlib.Path = PosixPath('set_by_deepdrivemd')
- field node_local_path: Optional[pathlib.Path] = PosixPath('set_by_deepdrivemd')
- field output_path: pathlib.Path = PosixPath('set_by_deepdrivemd')
- field stage_idx: int = 0
- field task_idx: int = 0
- pydantic settings deepdrivemd.config.CPUReqs
radical.entk task.cpu_reqs parameters.
Show JSON schema
{ "title": "CPUReqs", "description": "radical.entk task.cpu_reqs parameters.", "type": "object", "properties": { "processes": { "title": "Processes", "default": 1, "env_names": "{'processes'}", "type": "integer" }, "process_type": { "title": "Process Type", "env_names": "{'process_type'}", "type": "string" }, "threads_per_process": { "title": "Threads Per Process", "default": 1, "env_names": "{'threads_per_process'}", "type": "integer" }, "thread_type": { "title": "Thread Type", "env_names": "{'thread_type'}", "type": "string" } }, "additionalProperties": false }
- Fields
- Validators
- field process_type: Optional[str] = PydanticUndefined
- Validated by
- field processes: int = 1
- field thread_type: Optional[str] = PydanticUndefined
- Validated by
- field threads_per_process: int = 1
- validator process_type_check » process_type
- validator thread_type_check » thread_type
- pydantic settings deepdrivemd.config.ExperimentConfig
Main configuration.
Show JSON schema
{ "title": "ExperimentConfig", "description": "Main configuration.", "type": "object", "properties": { "title": { "title": "Title", "env_names": "{'title'}", "type": "string" }, "resource": { "title": "Resource", "env_names": "{'resource'}", "type": "string" }, "queue": { "title": "Queue", "env_names": "{'queue'}", "type": "string" }, "schema_": { "title": "Schema ", "env_names": "{'schema_'}", "type": "string" }, "project": { "title": "Project", "env_names": "{'project'}", "type": "string" }, "walltime_min": { "title": "Walltime Min", "env_names": "{'walltime_min'}", "type": "integer" }, "max_iteration": { "title": "Max Iteration", "env_names": "{'max_iteration'}", "type": "integer" }, "cpus_per_node": { "title": "Cpus Per Node", "env_names": "{'cpus_per_node'}", "type": "integer" }, "gpus_per_node": { "title": "Gpus Per Node", "env_names": "{'gpus_per_node'}", "type": "integer" }, "hardware_threads_per_cpu": { "title": "Hardware Threads Per Cpu", "env_names": "{'hardware_threads_per_cpu'}", "type": "integer" }, "experiment_directory": { "title": "Experiment Directory", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "env_names": "{'node_local_path'}", "type": "string", "format": "path" }, "molecular_dynamics_stage": { "title": "Molecular Dynamics Stage", "env_names": "{'molecular_dynamics_stage'}", "allOf": [ { "$ref": "#/definitions/MolecularDynamicsStageConfig" } ] }, "aggregation_stage": { "title": "Aggregation Stage", "env_names": "{'aggregation_stage'}", "allOf": [ { "$ref": "#/definitions/AggregationStageConfig" } ] }, "machine_learning_stage": { "title": "Machine Learning Stage", "env_names": "{'machine_learning_stage'}", "allOf": [ { "$ref": "#/definitions/MachineLearningStageConfig" } ] }, "model_selection_stage": { "title": "Model Selection Stage", "env_names": "{'model_selection_stage'}", "allOf": [ { "$ref": "#/definitions/ModelSelectionStageConfig" } ] }, "agent_stage": { "title": "Agent Stage", "env_names": "{'agent_stage'}", "allOf": [ { "$ref": "#/definitions/AgentStageConfig" } ] } }, "required": [ "title", "resource", "queue", "schema_", "project", "walltime_min", "max_iteration", "cpus_per_node", "gpus_per_node", "hardware_threads_per_cpu", "experiment_directory", "molecular_dynamics_stage", "aggregation_stage", "machine_learning_stage", "model_selection_stage", "agent_stage" ], "additionalProperties": false, "definitions": { "CPUReqs": { "title": "CPUReqs", "description": "radical.entk task.cpu_reqs parameters.", "type": "object", "properties": { "processes": { "title": "Processes", "default": 1, "env_names": "{'processes'}", "type": "integer" }, "process_type": { "title": "Process Type", "env_names": "{'process_type'}", "type": "string" }, "threads_per_process": { "title": "Threads Per Process", "default": 1, "env_names": "{'threads_per_process'}", "type": "integer" }, "thread_type": { "title": "Thread Type", "env_names": "{'thread_type'}", "type": "string" } }, "additionalProperties": false }, "GPUReqs": { "title": "GPUReqs", "description": "radical.entk task.gpu_reqs parameters.", "type": "object", "properties": { "processes": { "title": "Processes", "default": 0, "env_names": "{'processes'}", "type": "integer" }, "process_type": { "title": "Process Type", "env_names": "{'process_type'}", "type": "string" }, "threads_per_process": { "title": "Threads Per Process", "default": 0, "env_names": "{'threads_per_process'}", "type": "integer" }, "thread_type": { "title": "Thread Type", "env_names": "{'thread_type'}", "type": "string" } }, "additionalProperties": false }, "MolecularDynamicsTaskConfig": { "title": "MolecularDynamicsTaskConfig", "description": "Auto-generates configuration file for MD tasks.", "type": "object", "properties": { "experiment_directory": { "title": "Experiment Directory", "default": "set_by_deepdrivemd", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "stage_idx": { "title": "Stage Idx", "default": 0, "env_names": "{'stage_idx'}", "type": "integer" }, "task_idx": { "title": "Task Idx", "default": 0, "env_names": "{'task_idx'}", "type": "integer" }, "output_path": { "title": "Output Path", "default": "set_by_deepdrivemd", "env_names": "{'output_path'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "default": "set_by_deepdrivemd", "env_names": "{'node_local_path'}", "type": "string", "format": "path" }, "pdb_file": { "title": "Pdb File", "default": "set_by_deepdrivemd", "env_names": "{'pdb_file'}", "type": "string", "format": "path" }, "initial_pdb_dir": { "title": "Initial Pdb Dir", "env_names": "{'initial_pdb_dir'}", "type": "string", "format": "path" } }, "required": [ "initial_pdb_dir" ] }, "MolecularDynamicsStageConfig": { "title": "MolecularDynamicsStageConfig", "description": "Global MD configuration (written one per experiment).", "type": "object", "properties": { "pre_exec": { "title": "Pre Exec", "default": [], "env_names": "{'pre_exec'}", "type": "array", "items": { "type": "string" } }, "executable": { "title": "Executable", "default": "", "env_names": "{'executable'}", "type": "string" }, "arguments": { "title": "Arguments", "default": [], "env_names": "{'arguments'}", "type": "array", "items": { "type": "string" } }, "cpu_reqs": { "title": "Cpu Reqs", "default": { "processes": 1, "process_type": null, "threads_per_process": 1, "thread_type": null }, "env_names": "{'cpu_reqs'}", "allOf": [ { "$ref": "#/definitions/CPUReqs" } ] }, "gpu_reqs": { "title": "Gpu Reqs", "default": { "processes": 0, "process_type": null, "threads_per_process": 0, "thread_type": null }, "env_names": "{'gpu_reqs'}", "allOf": [ { "$ref": "#/definitions/GPUReqs" } ] }, "num_tasks": { "title": "Num Tasks", "default": 1, "env_names": "{'num_tasks'}", "type": "integer" }, "task_config": { "title": "Task Config", "env_names": "{'task_config'}", "allOf": [ { "$ref": "#/definitions/MolecularDynamicsTaskConfig" } ] } }, "required": [ "task_config" ], "additionalProperties": false }, "AggregationTaskConfig": { "title": "AggregationTaskConfig", "description": "Base class for specific aggregation configs to inherit.", "type": "object", "properties": { "experiment_directory": { "title": "Experiment Directory", "default": "set_by_deepdrivemd", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "stage_idx": { "title": "Stage Idx", "default": 0, "env_names": "{'stage_idx'}", "type": "integer" }, "task_idx": { "title": "Task Idx", "default": 0, "env_names": "{'task_idx'}", "type": "integer" }, "output_path": { "title": "Output Path", "default": "set_by_deepdrivemd", "env_names": "{'output_path'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "default": "set_by_deepdrivemd", "env_names": "{'node_local_path'}", "type": "string", "format": "path" } } }, "AggregationStageConfig": { "title": "AggregationStageConfig", "description": "Global aggregation configuration (written one per experiment).", "type": "object", "properties": { "pre_exec": { "title": "Pre Exec", "default": [], "env_names": "{'pre_exec'}", "type": "array", "items": { "type": "string" } }, "executable": { "title": "Executable", "default": "", "env_names": "{'executable'}", "type": "string" }, "arguments": { "title": "Arguments", "default": [], "env_names": "{'arguments'}", "type": "array", "items": { "type": "string" } }, "cpu_reqs": { "title": "Cpu Reqs", "default": { "processes": 1, "process_type": null, "threads_per_process": 1, "thread_type": null }, "env_names": "{'cpu_reqs'}", "allOf": [ { "$ref": "#/definitions/CPUReqs" } ] }, "gpu_reqs": { "title": "Gpu Reqs", "default": { "processes": 0, "process_type": null, "threads_per_process": 0, "thread_type": null }, "env_names": "{'gpu_reqs'}", "allOf": [ { "$ref": "#/definitions/GPUReqs" } ] }, "skip_aggregation": { "title": "Skip Aggregation", "default": false, "env_names": "{'skip_aggregation'}", "type": "boolean" }, "task_config": { "title": "Task Config", "env_names": "{'task_config'}", "allOf": [ { "$ref": "#/definitions/AggregationTaskConfig" } ] } }, "required": [ "task_config" ], "additionalProperties": false }, "MachineLearningTaskConfig": { "title": "MachineLearningTaskConfig", "description": "Base class for specific model configs to inherit.", "type": "object", "properties": { "experiment_directory": { "title": "Experiment Directory", "default": "set_by_deepdrivemd", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "stage_idx": { "title": "Stage Idx", "default": 0, "env_names": "{'stage_idx'}", "type": "integer" }, "task_idx": { "title": "Task Idx", "default": 0, "env_names": "{'task_idx'}", "type": "integer" }, "output_path": { "title": "Output Path", "default": "set_by_deepdrivemd", "env_names": "{'output_path'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "default": "set_by_deepdrivemd", "env_names": "{'node_local_path'}", "type": "string", "format": "path" }, "model_tag": { "title": "Model Tag", "default": "set_by_deepdrivemd", "env_names": "{'model_tag'}", "type": "string" }, "init_weights_path": { "title": "Init Weights Path", "env_names": "{'init_weights_path'}", "type": "string", "format": "path" } } }, "MachineLearningStageConfig": { "title": "MachineLearningStageConfig", "description": "Global ML configuration (written one per experiment).", "type": "object", "properties": { "pre_exec": { "title": "Pre Exec", "default": [], "env_names": "{'pre_exec'}", "type": "array", "items": { "type": "string" } }, "executable": { "title": "Executable", "default": "", "env_names": "{'executable'}", "type": "string" }, "arguments": { "title": "Arguments", "default": [], "env_names": "{'arguments'}", "type": "array", "items": { "type": "string" } }, "cpu_reqs": { "title": "Cpu Reqs", "default": { "processes": 1, "process_type": null, "threads_per_process": 1, "thread_type": null }, "env_names": "{'cpu_reqs'}", "allOf": [ { "$ref": "#/definitions/CPUReqs" } ] }, "gpu_reqs": { "title": "Gpu Reqs", "default": { "processes": 0, "process_type": null, "threads_per_process": 0, "thread_type": null }, "env_names": "{'gpu_reqs'}", "allOf": [ { "$ref": "#/definitions/GPUReqs" } ] }, "retrain_freq": { "title": "Retrain Freq", "default": 1, "env_names": "{'retrain_freq'}", "type": "integer" }, "task_config": { "title": "Task Config", "env_names": "{'task_config'}", "allOf": [ { "$ref": "#/definitions/MachineLearningTaskConfig" } ] } }, "required": [ "task_config" ], "additionalProperties": false }, "ModelSelectionTaskConfig": { "title": "ModelSelectionTaskConfig", "description": "Base class for specific model selection configs to inherit.", "type": "object", "properties": { "experiment_directory": { "title": "Experiment Directory", "default": "set_by_deepdrivemd", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "stage_idx": { "title": "Stage Idx", "default": 0, "env_names": "{'stage_idx'}", "type": "integer" }, "task_idx": { "title": "Task Idx", "default": 0, "env_names": "{'task_idx'}", "type": "integer" }, "output_path": { "title": "Output Path", "default": "set_by_deepdrivemd", "env_names": "{'output_path'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "default": "set_by_deepdrivemd", "env_names": "{'node_local_path'}", "type": "string", "format": "path" } } }, "ModelSelectionStageConfig": { "title": "ModelSelectionStageConfig", "description": "Global ML configuration (written one per experiment).", "type": "object", "properties": { "pre_exec": { "title": "Pre Exec", "default": [], "env_names": "{'pre_exec'}", "type": "array", "items": { "type": "string" } }, "executable": { "title": "Executable", "default": "", "env_names": "{'executable'}", "type": "string" }, "arguments": { "title": "Arguments", "default": [], "env_names": "{'arguments'}", "type": "array", "items": { "type": "string" } }, "cpu_reqs": { "title": "Cpu Reqs", "default": { "processes": 1, "process_type": null, "threads_per_process": 1, "thread_type": null }, "env_names": "{'cpu_reqs'}", "allOf": [ { "$ref": "#/definitions/CPUReqs" } ] }, "gpu_reqs": { "title": "Gpu Reqs", "default": { "processes": 0, "process_type": null, "threads_per_process": 0, "thread_type": null }, "env_names": "{'gpu_reqs'}", "allOf": [ { "$ref": "#/definitions/GPUReqs" } ] }, "task_config": { "title": "Task Config", "env_names": "{'task_config'}", "allOf": [ { "$ref": "#/definitions/ModelSelectionTaskConfig" } ] } }, "required": [ "task_config" ], "additionalProperties": false }, "AgentTaskConfig": { "title": "AgentTaskConfig", "description": "Base class for specific agent configs to inherit.", "type": "object", "properties": { "experiment_directory": { "title": "Experiment Directory", "default": "set_by_deepdrivemd", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "stage_idx": { "title": "Stage Idx", "default": 0, "env_names": "{'stage_idx'}", "type": "integer" }, "task_idx": { "title": "Task Idx", "default": 0, "env_names": "{'task_idx'}", "type": "integer" }, "output_path": { "title": "Output Path", "default": "set_by_deepdrivemd", "env_names": "{'output_path'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "default": "set_by_deepdrivemd", "env_names": "{'node_local_path'}", "type": "string", "format": "path" } } }, "AgentStageConfig": { "title": "AgentStageConfig", "description": "Global agent configuration (written one per experiment).", "type": "object", "properties": { "pre_exec": { "title": "Pre Exec", "default": [], "env_names": "{'pre_exec'}", "type": "array", "items": { "type": "string" } }, "executable": { "title": "Executable", "default": "", "env_names": "{'executable'}", "type": "string" }, "arguments": { "title": "Arguments", "default": [], "env_names": "{'arguments'}", "type": "array", "items": { "type": "string" } }, "cpu_reqs": { "title": "Cpu Reqs", "default": { "processes": 1, "process_type": null, "threads_per_process": 1, "thread_type": null }, "env_names": "{'cpu_reqs'}", "allOf": [ { "$ref": "#/definitions/CPUReqs" } ] }, "gpu_reqs": { "title": "Gpu Reqs", "default": { "processes": 0, "process_type": null, "threads_per_process": 0, "thread_type": null }, "env_names": "{'gpu_reqs'}", "allOf": [ { "$ref": "#/definitions/GPUReqs" } ] }, "task_config": { "title": "Task Config", "env_names": "{'task_config'}", "allOf": [ { "$ref": "#/definitions/AgentTaskConfig" } ] } }, "required": [ "task_config" ], "additionalProperties": false } } }
- Fields
- Validators
- field agent_stage: deepdrivemd.config.AgentStageConfig [Required]
- field aggregation_stage: deepdrivemd.config.AggregationStageConfig [Required]
- field cpus_per_node: int [Required]
- field experiment_directory: pathlib.Path [Required]
- Validated by
- field gpus_per_node: int [Required]
- field hardware_threads_per_cpu: int [Required]
- field machine_learning_stage: deepdrivemd.config.MachineLearningStageConfig [Required]
- field max_iteration: int [Required]
- field model_selection_stage: deepdrivemd.config.ModelSelectionStageConfig [Required]
- field molecular_dynamics_stage: deepdrivemd.config.MolecularDynamicsStageConfig [Required]
- field node_local_path: Optional[pathlib.Path] = PydanticUndefined
- field project: str [Required]
- field queue: str [Required]
- field resource: str [Required]
- field schema_: str [Required]
- field title: str [Required]
- field walltime_min: int [Required]
- validator experiment_directory_cannot_exist » experiment_directory
- pydantic settings deepdrivemd.config.GPUReqs
radical.entk task.gpu_reqs parameters.
Show JSON schema
{ "title": "GPUReqs", "description": "radical.entk task.gpu_reqs parameters.", "type": "object", "properties": { "processes": { "title": "Processes", "default": 0, "env_names": "{'processes'}", "type": "integer" }, "process_type": { "title": "Process Type", "env_names": "{'process_type'}", "type": "string" }, "threads_per_process": { "title": "Threads Per Process", "default": 0, "env_names": "{'threads_per_process'}", "type": "integer" }, "thread_type": { "title": "Thread Type", "env_names": "{'thread_type'}", "type": "string" } }, "additionalProperties": false }
- Fields
- Validators
- field process_type: Optional[str] = PydanticUndefined
- Validated by
- field processes: int = 0
- field thread_type: Optional[str] = PydanticUndefined
- Validated by
- field threads_per_process: int = 0
- validator process_type_check » process_type
- validator thread_type_check » thread_type
- pydantic settings deepdrivemd.config.MachineLearningStageConfig
Global ML configuration (written one per experiment).
Show JSON schema
{ "title": "MachineLearningStageConfig", "description": "Global ML configuration (written one per experiment).", "type": "object", "properties": { "pre_exec": { "title": "Pre Exec", "default": [], "env_names": "{'pre_exec'}", "type": "array", "items": { "type": "string" } }, "executable": { "title": "Executable", "default": "", "env_names": "{'executable'}", "type": "string" }, "arguments": { "title": "Arguments", "default": [], "env_names": "{'arguments'}", "type": "array", "items": { "type": "string" } }, "cpu_reqs": { "title": "Cpu Reqs", "default": { "processes": 1, "process_type": null, "threads_per_process": 1, "thread_type": null }, "env_names": "{'cpu_reqs'}", "allOf": [ { "$ref": "#/definitions/CPUReqs" } ] }, "gpu_reqs": { "title": "Gpu Reqs", "default": { "processes": 0, "process_type": null, "threads_per_process": 0, "thread_type": null }, "env_names": "{'gpu_reqs'}", "allOf": [ { "$ref": "#/definitions/GPUReqs" } ] }, "retrain_freq": { "title": "Retrain Freq", "default": 1, "env_names": "{'retrain_freq'}", "type": "integer" }, "task_config": { "title": "Task Config", "env_names": "{'task_config'}", "allOf": [ { "$ref": "#/definitions/MachineLearningTaskConfig" } ] } }, "required": [ "task_config" ], "additionalProperties": false, "definitions": { "CPUReqs": { "title": "CPUReqs", "description": "radical.entk task.cpu_reqs parameters.", "type": "object", "properties": { "processes": { "title": "Processes", "default": 1, "env_names": "{'processes'}", "type": "integer" }, "process_type": { "title": "Process Type", "env_names": "{'process_type'}", "type": "string" }, "threads_per_process": { "title": "Threads Per Process", "default": 1, "env_names": "{'threads_per_process'}", "type": "integer" }, "thread_type": { "title": "Thread Type", "env_names": "{'thread_type'}", "type": "string" } }, "additionalProperties": false }, "GPUReqs": { "title": "GPUReqs", "description": "radical.entk task.gpu_reqs parameters.", "type": "object", "properties": { "processes": { "title": "Processes", "default": 0, "env_names": "{'processes'}", "type": "integer" }, "process_type": { "title": "Process Type", "env_names": "{'process_type'}", "type": "string" }, "threads_per_process": { "title": "Threads Per Process", "default": 0, "env_names": "{'threads_per_process'}", "type": "integer" }, "thread_type": { "title": "Thread Type", "env_names": "{'thread_type'}", "type": "string" } }, "additionalProperties": false }, "MachineLearningTaskConfig": { "title": "MachineLearningTaskConfig", "description": "Base class for specific model configs to inherit.", "type": "object", "properties": { "experiment_directory": { "title": "Experiment Directory", "default": "set_by_deepdrivemd", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "stage_idx": { "title": "Stage Idx", "default": 0, "env_names": "{'stage_idx'}", "type": "integer" }, "task_idx": { "title": "Task Idx", "default": 0, "env_names": "{'task_idx'}", "type": "integer" }, "output_path": { "title": "Output Path", "default": "set_by_deepdrivemd", "env_names": "{'output_path'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "default": "set_by_deepdrivemd", "env_names": "{'node_local_path'}", "type": "string", "format": "path" }, "model_tag": { "title": "Model Tag", "default": "set_by_deepdrivemd", "env_names": "{'model_tag'}", "type": "string" }, "init_weights_path": { "title": "Init Weights Path", "env_names": "{'init_weights_path'}", "type": "string", "format": "path" } } } } }
- field retrain_freq: int = 1
- field task_config: deepdrivemd.config.MachineLearningTaskConfig [Required]
- pydantic settings deepdrivemd.config.MachineLearningTaskConfig
Base class for specific model configs to inherit.
Show JSON schema
{ "title": "MachineLearningTaskConfig", "description": "Base class for specific model configs to inherit.", "type": "object", "properties": { "experiment_directory": { "title": "Experiment Directory", "default": "set_by_deepdrivemd", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "stage_idx": { "title": "Stage Idx", "default": 0, "env_names": "{'stage_idx'}", "type": "integer" }, "task_idx": { "title": "Task Idx", "default": 0, "env_names": "{'task_idx'}", "type": "integer" }, "output_path": { "title": "Output Path", "default": "set_by_deepdrivemd", "env_names": "{'output_path'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "default": "set_by_deepdrivemd", "env_names": "{'node_local_path'}", "type": "string", "format": "path" }, "model_tag": { "title": "Model Tag", "default": "set_by_deepdrivemd", "env_names": "{'model_tag'}", "type": "string" }, "init_weights_path": { "title": "Init Weights Path", "env_names": "{'init_weights_path'}", "type": "string", "format": "path" } } }
- Config
extra: str = allow
- Fields
- field init_weights_path: Optional[pathlib.Path] = None
- field model_tag: str = 'set_by_deepdrivemd'
- pydantic settings deepdrivemd.config.ModelSelectionStageConfig
Global ML configuration (written one per experiment).
Show JSON schema
{ "title": "ModelSelectionStageConfig", "description": "Global ML configuration (written one per experiment).", "type": "object", "properties": { "pre_exec": { "title": "Pre Exec", "default": [], "env_names": "{'pre_exec'}", "type": "array", "items": { "type": "string" } }, "executable": { "title": "Executable", "default": "", "env_names": "{'executable'}", "type": "string" }, "arguments": { "title": "Arguments", "default": [], "env_names": "{'arguments'}", "type": "array", "items": { "type": "string" } }, "cpu_reqs": { "title": "Cpu Reqs", "default": { "processes": 1, "process_type": null, "threads_per_process": 1, "thread_type": null }, "env_names": "{'cpu_reqs'}", "allOf": [ { "$ref": "#/definitions/CPUReqs" } ] }, "gpu_reqs": { "title": "Gpu Reqs", "default": { "processes": 0, "process_type": null, "threads_per_process": 0, "thread_type": null }, "env_names": "{'gpu_reqs'}", "allOf": [ { "$ref": "#/definitions/GPUReqs" } ] }, "task_config": { "title": "Task Config", "env_names": "{'task_config'}", "allOf": [ { "$ref": "#/definitions/ModelSelectionTaskConfig" } ] } }, "required": [ "task_config" ], "additionalProperties": false, "definitions": { "CPUReqs": { "title": "CPUReqs", "description": "radical.entk task.cpu_reqs parameters.", "type": "object", "properties": { "processes": { "title": "Processes", "default": 1, "env_names": "{'processes'}", "type": "integer" }, "process_type": { "title": "Process Type", "env_names": "{'process_type'}", "type": "string" }, "threads_per_process": { "title": "Threads Per Process", "default": 1, "env_names": "{'threads_per_process'}", "type": "integer" }, "thread_type": { "title": "Thread Type", "env_names": "{'thread_type'}", "type": "string" } }, "additionalProperties": false }, "GPUReqs": { "title": "GPUReqs", "description": "radical.entk task.gpu_reqs parameters.", "type": "object", "properties": { "processes": { "title": "Processes", "default": 0, "env_names": "{'processes'}", "type": "integer" }, "process_type": { "title": "Process Type", "env_names": "{'process_type'}", "type": "string" }, "threads_per_process": { "title": "Threads Per Process", "default": 0, "env_names": "{'threads_per_process'}", "type": "integer" }, "thread_type": { "title": "Thread Type", "env_names": "{'thread_type'}", "type": "string" } }, "additionalProperties": false }, "ModelSelectionTaskConfig": { "title": "ModelSelectionTaskConfig", "description": "Base class for specific model selection configs to inherit.", "type": "object", "properties": { "experiment_directory": { "title": "Experiment Directory", "default": "set_by_deepdrivemd", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "stage_idx": { "title": "Stage Idx", "default": 0, "env_names": "{'stage_idx'}", "type": "integer" }, "task_idx": { "title": "Task Idx", "default": 0, "env_names": "{'task_idx'}", "type": "integer" }, "output_path": { "title": "Output Path", "default": "set_by_deepdrivemd", "env_names": "{'output_path'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "default": "set_by_deepdrivemd", "env_names": "{'node_local_path'}", "type": "string", "format": "path" } } } } }
- field task_config: deepdrivemd.config.ModelSelectionTaskConfig [Required]
- pydantic settings deepdrivemd.config.ModelSelectionTaskConfig
Base class for specific model selection configs to inherit.
Show JSON schema
{ "title": "ModelSelectionTaskConfig", "description": "Base class for specific model selection configs to inherit.", "type": "object", "properties": { "experiment_directory": { "title": "Experiment Directory", "default": "set_by_deepdrivemd", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "stage_idx": { "title": "Stage Idx", "default": 0, "env_names": "{'stage_idx'}", "type": "integer" }, "task_idx": { "title": "Task Idx", "default": 0, "env_names": "{'task_idx'}", "type": "integer" }, "output_path": { "title": "Output Path", "default": "set_by_deepdrivemd", "env_names": "{'output_path'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "default": "set_by_deepdrivemd", "env_names": "{'node_local_path'}", "type": "string", "format": "path" } } }
- Config
extra: str = allow
- Fields
- field experiment_directory: pathlib.Path = PosixPath('set_by_deepdrivemd')
- field node_local_path: Optional[pathlib.Path] = PosixPath('set_by_deepdrivemd')
- field output_path: pathlib.Path = PosixPath('set_by_deepdrivemd')
- field stage_idx: int = 0
- field task_idx: int = 0
- pydantic settings deepdrivemd.config.MolecularDynamicsStageConfig
Global MD configuration (written one per experiment).
Show JSON schema
{ "title": "MolecularDynamicsStageConfig", "description": "Global MD configuration (written one per experiment).", "type": "object", "properties": { "pre_exec": { "title": "Pre Exec", "default": [], "env_names": "{'pre_exec'}", "type": "array", "items": { "type": "string" } }, "executable": { "title": "Executable", "default": "", "env_names": "{'executable'}", "type": "string" }, "arguments": { "title": "Arguments", "default": [], "env_names": "{'arguments'}", "type": "array", "items": { "type": "string" } }, "cpu_reqs": { "title": "Cpu Reqs", "default": { "processes": 1, "process_type": null, "threads_per_process": 1, "thread_type": null }, "env_names": "{'cpu_reqs'}", "allOf": [ { "$ref": "#/definitions/CPUReqs" } ] }, "gpu_reqs": { "title": "Gpu Reqs", "default": { "processes": 0, "process_type": null, "threads_per_process": 0, "thread_type": null }, "env_names": "{'gpu_reqs'}", "allOf": [ { "$ref": "#/definitions/GPUReqs" } ] }, "num_tasks": { "title": "Num Tasks", "default": 1, "env_names": "{'num_tasks'}", "type": "integer" }, "task_config": { "title": "Task Config", "env_names": "{'task_config'}", "allOf": [ { "$ref": "#/definitions/MolecularDynamicsTaskConfig" } ] } }, "required": [ "task_config" ], "additionalProperties": false, "definitions": { "CPUReqs": { "title": "CPUReqs", "description": "radical.entk task.cpu_reqs parameters.", "type": "object", "properties": { "processes": { "title": "Processes", "default": 1, "env_names": "{'processes'}", "type": "integer" }, "process_type": { "title": "Process Type", "env_names": "{'process_type'}", "type": "string" }, "threads_per_process": { "title": "Threads Per Process", "default": 1, "env_names": "{'threads_per_process'}", "type": "integer" }, "thread_type": { "title": "Thread Type", "env_names": "{'thread_type'}", "type": "string" } }, "additionalProperties": false }, "GPUReqs": { "title": "GPUReqs", "description": "radical.entk task.gpu_reqs parameters.", "type": "object", "properties": { "processes": { "title": "Processes", "default": 0, "env_names": "{'processes'}", "type": "integer" }, "process_type": { "title": "Process Type", "env_names": "{'process_type'}", "type": "string" }, "threads_per_process": { "title": "Threads Per Process", "default": 0, "env_names": "{'threads_per_process'}", "type": "integer" }, "thread_type": { "title": "Thread Type", "env_names": "{'thread_type'}", "type": "string" } }, "additionalProperties": false }, "MolecularDynamicsTaskConfig": { "title": "MolecularDynamicsTaskConfig", "description": "Auto-generates configuration file for MD tasks.", "type": "object", "properties": { "experiment_directory": { "title": "Experiment Directory", "default": "set_by_deepdrivemd", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "stage_idx": { "title": "Stage Idx", "default": 0, "env_names": "{'stage_idx'}", "type": "integer" }, "task_idx": { "title": "Task Idx", "default": 0, "env_names": "{'task_idx'}", "type": "integer" }, "output_path": { "title": "Output Path", "default": "set_by_deepdrivemd", "env_names": "{'output_path'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "default": "set_by_deepdrivemd", "env_names": "{'node_local_path'}", "type": "string", "format": "path" }, "pdb_file": { "title": "Pdb File", "default": "set_by_deepdrivemd", "env_names": "{'pdb_file'}", "type": "string", "format": "path" }, "initial_pdb_dir": { "title": "Initial Pdb Dir", "env_names": "{'initial_pdb_dir'}", "type": "string", "format": "path" } }, "required": [ "initial_pdb_dir" ] } } }
- field num_tasks: int = 1
- field task_config: deepdrivemd.config.MolecularDynamicsTaskConfig [Required]
- pydantic settings deepdrivemd.config.MolecularDynamicsTaskConfig
Auto-generates configuration file for MD tasks.
Show JSON schema
{ "title": "MolecularDynamicsTaskConfig", "description": "Auto-generates configuration file for MD tasks.", "type": "object", "properties": { "experiment_directory": { "title": "Experiment Directory", "default": "set_by_deepdrivemd", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "stage_idx": { "title": "Stage Idx", "default": 0, "env_names": "{'stage_idx'}", "type": "integer" }, "task_idx": { "title": "Task Idx", "default": 0, "env_names": "{'task_idx'}", "type": "integer" }, "output_path": { "title": "Output Path", "default": "set_by_deepdrivemd", "env_names": "{'output_path'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "default": "set_by_deepdrivemd", "env_names": "{'node_local_path'}", "type": "string", "format": "path" }, "pdb_file": { "title": "Pdb File", "default": "set_by_deepdrivemd", "env_names": "{'pdb_file'}", "type": "string", "format": "path" }, "initial_pdb_dir": { "title": "Initial Pdb Dir", "env_names": "{'initial_pdb_dir'}", "type": "string", "format": "path" } }, "required": [ "initial_pdb_dir" ] }
- Config
extra: str = allow
- Fields
- field initial_pdb_dir: pathlib.Path [Required]
- field pdb_file: Optional[pathlib.Path] = PosixPath('set_by_deepdrivemd')
- pydantic settings deepdrivemd.config.StreamingAgentStageConfig
Show JSON schema
{ "title": "StreamingAgentStageConfig", "description": "Global agent configuration (written one per experiment).", "type": "object", "properties": { "pre_exec": { "title": "Pre Exec", "default": [], "env_names": "{'pre_exec'}", "type": "array", "items": { "type": "string" } }, "executable": { "title": "Executable", "default": "", "env_names": "{'executable'}", "type": "string" }, "arguments": { "title": "Arguments", "default": [], "env_names": "{'arguments'}", "type": "array", "items": { "type": "string" } }, "cpu_reqs": { "title": "Cpu Reqs", "default": { "processes": 1, "process_type": null, "threads_per_process": 1, "thread_type": null }, "env_names": "{'cpu_reqs'}", "allOf": [ { "$ref": "#/definitions/CPUReqs" } ] }, "gpu_reqs": { "title": "Gpu Reqs", "default": { "processes": 0, "process_type": null, "threads_per_process": 0, "thread_type": null }, "env_names": "{'gpu_reqs'}", "allOf": [ { "$ref": "#/definitions/GPUReqs" } ] }, "task_config": { "title": "Task Config", "env_names": "{'task_config'}", "allOf": [ { "$ref": "#/definitions/AgentTaskConfig" } ] }, "num_tasks": { "title": "Num Tasks", "default": 1, "env_names": "{'num_tasks'}", "type": "integer" } }, "required": [ "task_config" ], "additionalProperties": false, "definitions": { "CPUReqs": { "title": "CPUReqs", "description": "radical.entk task.cpu_reqs parameters.", "type": "object", "properties": { "processes": { "title": "Processes", "default": 1, "env_names": "{'processes'}", "type": "integer" }, "process_type": { "title": "Process Type", "env_names": "{'process_type'}", "type": "string" }, "threads_per_process": { "title": "Threads Per Process", "default": 1, "env_names": "{'threads_per_process'}", "type": "integer" }, "thread_type": { "title": "Thread Type", "env_names": "{'thread_type'}", "type": "string" } }, "additionalProperties": false }, "GPUReqs": { "title": "GPUReqs", "description": "radical.entk task.gpu_reqs parameters.", "type": "object", "properties": { "processes": { "title": "Processes", "default": 0, "env_names": "{'processes'}", "type": "integer" }, "process_type": { "title": "Process Type", "env_names": "{'process_type'}", "type": "string" }, "threads_per_process": { "title": "Threads Per Process", "default": 0, "env_names": "{'threads_per_process'}", "type": "integer" }, "thread_type": { "title": "Thread Type", "env_names": "{'thread_type'}", "type": "string" } }, "additionalProperties": false }, "AgentTaskConfig": { "title": "AgentTaskConfig", "description": "Base class for specific agent configs to inherit.", "type": "object", "properties": { "experiment_directory": { "title": "Experiment Directory", "default": "set_by_deepdrivemd", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "stage_idx": { "title": "Stage Idx", "default": 0, "env_names": "{'stage_idx'}", "type": "integer" }, "task_idx": { "title": "Task Idx", "default": 0, "env_names": "{'task_idx'}", "type": "integer" }, "output_path": { "title": "Output Path", "default": "set_by_deepdrivemd", "env_names": "{'output_path'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "default": "set_by_deepdrivemd", "env_names": "{'node_local_path'}", "type": "string", "format": "path" } } } } }
- Fields
- field num_tasks: int = 1
- pydantic settings deepdrivemd.config.StreamingAggregationStageConfig
Show JSON schema
{ "title": "StreamingAggregationStageConfig", "description": "Global aggregation configuration (written one per experiment).", "type": "object", "properties": { "pre_exec": { "title": "Pre Exec", "default": [], "env_names": "{'pre_exec'}", "type": "array", "items": { "type": "string" } }, "executable": { "title": "Executable", "default": "", "env_names": "{'executable'}", "type": "string" }, "arguments": { "title": "Arguments", "default": [], "env_names": "{'arguments'}", "type": "array", "items": { "type": "string" } }, "cpu_reqs": { "title": "Cpu Reqs", "default": { "processes": 1, "process_type": null, "threads_per_process": 1, "thread_type": null }, "env_names": "{'cpu_reqs'}", "allOf": [ { "$ref": "#/definitions/CPUReqs" } ] }, "gpu_reqs": { "title": "Gpu Reqs", "default": { "processes": 0, "process_type": null, "threads_per_process": 0, "thread_type": null }, "env_names": "{'gpu_reqs'}", "allOf": [ { "$ref": "#/definitions/GPUReqs" } ] }, "skip_aggregation": { "title": "Skip Aggregation", "default": false, "env_names": "{'skip_aggregation'}", "type": "boolean" }, "task_config": { "title": "Task Config", "env_names": "{'task_config'}", "allOf": [ { "$ref": "#/definitions/AggregationTaskConfig" } ] }, "num_tasks": { "title": "Num Tasks", "default": 1, "env_names": "{'num_tasks'}", "type": "integer" } }, "required": [ "task_config" ], "additionalProperties": false, "definitions": { "CPUReqs": { "title": "CPUReqs", "description": "radical.entk task.cpu_reqs parameters.", "type": "object", "properties": { "processes": { "title": "Processes", "default": 1, "env_names": "{'processes'}", "type": "integer" }, "process_type": { "title": "Process Type", "env_names": "{'process_type'}", "type": "string" }, "threads_per_process": { "title": "Threads Per Process", "default": 1, "env_names": "{'threads_per_process'}", "type": "integer" }, "thread_type": { "title": "Thread Type", "env_names": "{'thread_type'}", "type": "string" } }, "additionalProperties": false }, "GPUReqs": { "title": "GPUReqs", "description": "radical.entk task.gpu_reqs parameters.", "type": "object", "properties": { "processes": { "title": "Processes", "default": 0, "env_names": "{'processes'}", "type": "integer" }, "process_type": { "title": "Process Type", "env_names": "{'process_type'}", "type": "string" }, "threads_per_process": { "title": "Threads Per Process", "default": 0, "env_names": "{'threads_per_process'}", "type": "integer" }, "thread_type": { "title": "Thread Type", "env_names": "{'thread_type'}", "type": "string" } }, "additionalProperties": false }, "AggregationTaskConfig": { "title": "AggregationTaskConfig", "description": "Base class for specific aggregation configs to inherit.", "type": "object", "properties": { "experiment_directory": { "title": "Experiment Directory", "default": "set_by_deepdrivemd", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "stage_idx": { "title": "Stage Idx", "default": 0, "env_names": "{'stage_idx'}", "type": "integer" }, "task_idx": { "title": "Task Idx", "default": 0, "env_names": "{'task_idx'}", "type": "integer" }, "output_path": { "title": "Output Path", "default": "set_by_deepdrivemd", "env_names": "{'output_path'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "default": "set_by_deepdrivemd", "env_names": "{'node_local_path'}", "type": "string", "format": "path" } } } } }
- Fields
- field num_tasks: int = 1
- pydantic settings deepdrivemd.config.StreamingExperimentConfig
Show JSON schema
{ "title": "StreamingExperimentConfig", "description": "Main configuration.", "type": "object", "properties": { "title": { "title": "Title", "env_names": "{'title'}", "type": "string" }, "resource": { "title": "Resource", "env_names": "{'resource'}", "type": "string" }, "queue": { "title": "Queue", "env_names": "{'queue'}", "type": "string" }, "schema_": { "title": "Schema ", "env_names": "{'schema_'}", "type": "string" }, "project": { "title": "Project", "env_names": "{'project'}", "type": "string" }, "walltime_min": { "title": "Walltime Min", "env_names": "{'walltime_min'}", "type": "integer" }, "max_iteration": { "title": "Max Iteration", "env_names": "{'max_iteration'}", "type": "integer" }, "cpus_per_node": { "title": "Cpus Per Node", "env_names": "{'cpus_per_node'}", "type": "integer" }, "gpus_per_node": { "title": "Gpus Per Node", "env_names": "{'gpus_per_node'}", "type": "integer" }, "hardware_threads_per_cpu": { "title": "Hardware Threads Per Cpu", "env_names": "{'hardware_threads_per_cpu'}", "type": "integer" }, "experiment_directory": { "title": "Experiment Directory", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "env_names": "{'node_local_path'}", "type": "string", "format": "path" }, "molecular_dynamics_stage": { "title": "Molecular Dynamics Stage", "env_names": "{'molecular_dynamics_stage'}", "allOf": [ { "$ref": "#/definitions/MolecularDynamicsStageConfig" } ] }, "aggregation_stage": { "title": "Aggregation Stage", "env_names": "{'aggregation_stage'}", "allOf": [ { "$ref": "#/definitions/StreamingAggregationStageConfig" } ] }, "machine_learning_stage": { "title": "Machine Learning Stage", "env_names": "{'machine_learning_stage'}", "allOf": [ { "$ref": "#/definitions/StreamingMachineLearningStageConfig" } ] }, "model_selection_stage": { "title": "Model Selection Stage", "env_names": "{'model_selection_stage'}", "allOf": [ { "$ref": "#/definitions/ModelSelectionStageConfig" } ] }, "agent_stage": { "title": "Agent Stage", "env_names": "{'agent_stage'}", "allOf": [ { "$ref": "#/definitions/StreamingAgentStageConfig" } ] }, "adios_xml_sim": { "title": "Adios Xml Sim", "env_names": "{'adios_xml_sim'}", "type": "string", "format": "path" }, "adios_xml_agg": { "title": "Adios Xml Agg", "env_names": "{'adios_xml_agg'}", "type": "string", "format": "path" }, "adios_xml_agg_4ml": { "title": "Adios Xml Agg 4Ml", "env_names": "{'adios_xml_agg_4ml'}", "type": "string", "format": "path" }, "adios_xml_file": { "title": "Adios Xml File", "env_names": "{'adios_xml_file'}", "type": "string", "format": "path" }, "config_directory": { "title": "Config Directory", "env_names": "{'config_directory'}", "type": "string", "format": "path" }, "software_directory": { "title": "Software Directory", "env_names": "{'software_directory'}", "type": "string", "format": "path" }, "init_pdb_file": { "title": "Init Pdb File", "env_names": "{'init_pdb_file'}", "type": "string", "format": "path" }, "top_file1": { "title": "Top File1", "env_names": "{'top_file1'}", "type": "string", "format": "path" }, "ref_pdb_file": { "title": "Ref Pdb File", "env_names": "{'ref_pdb_file'}", "type": "string", "format": "path" }, "multi_ligand_table": { "title": "Multi Ligand Table", "env_names": "{'multi_ligand_table'}", "type": "string", "format": "path" }, "model": { "title": "Model", "env_names": "{'model'}", "type": "string" } }, "required": [ "title", "resource", "queue", "schema_", "project", "walltime_min", "max_iteration", "cpus_per_node", "gpus_per_node", "hardware_threads_per_cpu", "experiment_directory", "molecular_dynamics_stage", "aggregation_stage", "machine_learning_stage", "agent_stage", "adios_xml_sim", "adios_xml_agg", "adios_xml_agg_4ml", "adios_xml_file", "config_directory", "software_directory", "init_pdb_file", "model" ], "additionalProperties": false, "definitions": { "CPUReqs": { "title": "CPUReqs", "description": "radical.entk task.cpu_reqs parameters.", "type": "object", "properties": { "processes": { "title": "Processes", "default": 1, "env_names": "{'processes'}", "type": "integer" }, "process_type": { "title": "Process Type", "env_names": "{'process_type'}", "type": "string" }, "threads_per_process": { "title": "Threads Per Process", "default": 1, "env_names": "{'threads_per_process'}", "type": "integer" }, "thread_type": { "title": "Thread Type", "env_names": "{'thread_type'}", "type": "string" } }, "additionalProperties": false }, "GPUReqs": { "title": "GPUReqs", "description": "radical.entk task.gpu_reqs parameters.", "type": "object", "properties": { "processes": { "title": "Processes", "default": 0, "env_names": "{'processes'}", "type": "integer" }, "process_type": { "title": "Process Type", "env_names": "{'process_type'}", "type": "string" }, "threads_per_process": { "title": "Threads Per Process", "default": 0, "env_names": "{'threads_per_process'}", "type": "integer" }, "thread_type": { "title": "Thread Type", "env_names": "{'thread_type'}", "type": "string" } }, "additionalProperties": false }, "MolecularDynamicsTaskConfig": { "title": "MolecularDynamicsTaskConfig", "description": "Auto-generates configuration file for MD tasks.", "type": "object", "properties": { "experiment_directory": { "title": "Experiment Directory", "default": "set_by_deepdrivemd", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "stage_idx": { "title": "Stage Idx", "default": 0, "env_names": "{'stage_idx'}", "type": "integer" }, "task_idx": { "title": "Task Idx", "default": 0, "env_names": "{'task_idx'}", "type": "integer" }, "output_path": { "title": "Output Path", "default": "set_by_deepdrivemd", "env_names": "{'output_path'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "default": "set_by_deepdrivemd", "env_names": "{'node_local_path'}", "type": "string", "format": "path" }, "pdb_file": { "title": "Pdb File", "default": "set_by_deepdrivemd", "env_names": "{'pdb_file'}", "type": "string", "format": "path" }, "initial_pdb_dir": { "title": "Initial Pdb Dir", "env_names": "{'initial_pdb_dir'}", "type": "string", "format": "path" } }, "required": [ "initial_pdb_dir" ] }, "MolecularDynamicsStageConfig": { "title": "MolecularDynamicsStageConfig", "description": "Global MD configuration (written one per experiment).", "type": "object", "properties": { "pre_exec": { "title": "Pre Exec", "default": [], "env_names": "{'pre_exec'}", "type": "array", "items": { "type": "string" } }, "executable": { "title": "Executable", "default": "", "env_names": "{'executable'}", "type": "string" }, "arguments": { "title": "Arguments", "default": [], "env_names": "{'arguments'}", "type": "array", "items": { "type": "string" } }, "cpu_reqs": { "title": "Cpu Reqs", "default": { "processes": 1, "process_type": null, "threads_per_process": 1, "thread_type": null }, "env_names": "{'cpu_reqs'}", "allOf": [ { "$ref": "#/definitions/CPUReqs" } ] }, "gpu_reqs": { "title": "Gpu Reqs", "default": { "processes": 0, "process_type": null, "threads_per_process": 0, "thread_type": null }, "env_names": "{'gpu_reqs'}", "allOf": [ { "$ref": "#/definitions/GPUReqs" } ] }, "num_tasks": { "title": "Num Tasks", "default": 1, "env_names": "{'num_tasks'}", "type": "integer" }, "task_config": { "title": "Task Config", "env_names": "{'task_config'}", "allOf": [ { "$ref": "#/definitions/MolecularDynamicsTaskConfig" } ] } }, "required": [ "task_config" ], "additionalProperties": false }, "AggregationTaskConfig": { "title": "AggregationTaskConfig", "description": "Base class for specific aggregation configs to inherit.", "type": "object", "properties": { "experiment_directory": { "title": "Experiment Directory", "default": "set_by_deepdrivemd", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "stage_idx": { "title": "Stage Idx", "default": 0, "env_names": "{'stage_idx'}", "type": "integer" }, "task_idx": { "title": "Task Idx", "default": 0, "env_names": "{'task_idx'}", "type": "integer" }, "output_path": { "title": "Output Path", "default": "set_by_deepdrivemd", "env_names": "{'output_path'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "default": "set_by_deepdrivemd", "env_names": "{'node_local_path'}", "type": "string", "format": "path" } } }, "StreamingAggregationStageConfig": { "title": "StreamingAggregationStageConfig", "description": "Global aggregation configuration (written one per experiment).", "type": "object", "properties": { "pre_exec": { "title": "Pre Exec", "default": [], "env_names": "{'pre_exec'}", "type": "array", "items": { "type": "string" } }, "executable": { "title": "Executable", "default": "", "env_names": "{'executable'}", "type": "string" }, "arguments": { "title": "Arguments", "default": [], "env_names": "{'arguments'}", "type": "array", "items": { "type": "string" } }, "cpu_reqs": { "title": "Cpu Reqs", "default": { "processes": 1, "process_type": null, "threads_per_process": 1, "thread_type": null }, "env_names": "{'cpu_reqs'}", "allOf": [ { "$ref": "#/definitions/CPUReqs" } ] }, "gpu_reqs": { "title": "Gpu Reqs", "default": { "processes": 0, "process_type": null, "threads_per_process": 0, "thread_type": null }, "env_names": "{'gpu_reqs'}", "allOf": [ { "$ref": "#/definitions/GPUReqs" } ] }, "skip_aggregation": { "title": "Skip Aggregation", "default": false, "env_names": "{'skip_aggregation'}", "type": "boolean" }, "task_config": { "title": "Task Config", "env_names": "{'task_config'}", "allOf": [ { "$ref": "#/definitions/AggregationTaskConfig" } ] }, "num_tasks": { "title": "Num Tasks", "default": 1, "env_names": "{'num_tasks'}", "type": "integer" } }, "required": [ "task_config" ], "additionalProperties": false }, "MachineLearningTaskConfig": { "title": "MachineLearningTaskConfig", "description": "Base class for specific model configs to inherit.", "type": "object", "properties": { "experiment_directory": { "title": "Experiment Directory", "default": "set_by_deepdrivemd", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "stage_idx": { "title": "Stage Idx", "default": 0, "env_names": "{'stage_idx'}", "type": "integer" }, "task_idx": { "title": "Task Idx", "default": 0, "env_names": "{'task_idx'}", "type": "integer" }, "output_path": { "title": "Output Path", "default": "set_by_deepdrivemd", "env_names": "{'output_path'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "default": "set_by_deepdrivemd", "env_names": "{'node_local_path'}", "type": "string", "format": "path" }, "model_tag": { "title": "Model Tag", "default": "set_by_deepdrivemd", "env_names": "{'model_tag'}", "type": "string" }, "init_weights_path": { "title": "Init Weights Path", "env_names": "{'init_weights_path'}", "type": "string", "format": "path" } } }, "StreamingMachineLearningStageConfig": { "title": "StreamingMachineLearningStageConfig", "description": "Global ML configuration (written one per experiment).", "type": "object", "properties": { "pre_exec": { "title": "Pre Exec", "default": [], "env_names": "{'pre_exec'}", "type": "array", "items": { "type": "string" } }, "executable": { "title": "Executable", "default": "", "env_names": "{'executable'}", "type": "string" }, "arguments": { "title": "Arguments", "default": [], "env_names": "{'arguments'}", "type": "array", "items": { "type": "string" } }, "cpu_reqs": { "title": "Cpu Reqs", "default": { "processes": 1, "process_type": null, "threads_per_process": 1, "thread_type": null }, "env_names": "{'cpu_reqs'}", "allOf": [ { "$ref": "#/definitions/CPUReqs" } ] }, "gpu_reqs": { "title": "Gpu Reqs", "default": { "processes": 0, "process_type": null, "threads_per_process": 0, "thread_type": null }, "env_names": "{'gpu_reqs'}", "allOf": [ { "$ref": "#/definitions/GPUReqs" } ] }, "retrain_freq": { "title": "Retrain Freq", "default": 1, "env_names": "{'retrain_freq'}", "type": "integer" }, "task_config": { "title": "Task Config", "env_names": "{'task_config'}", "allOf": [ { "$ref": "#/definitions/MachineLearningTaskConfig" } ] }, "num_tasks": { "title": "Num Tasks", "default": 1, "env_names": "{'num_tasks'}", "type": "integer" } }, "required": [ "task_config" ], "additionalProperties": false }, "ModelSelectionTaskConfig": { "title": "ModelSelectionTaskConfig", "description": "Base class for specific model selection configs to inherit.", "type": "object", "properties": { "experiment_directory": { "title": "Experiment Directory", "default": "set_by_deepdrivemd", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "stage_idx": { "title": "Stage Idx", "default": 0, "env_names": "{'stage_idx'}", "type": "integer" }, "task_idx": { "title": "Task Idx", "default": 0, "env_names": "{'task_idx'}", "type": "integer" }, "output_path": { "title": "Output Path", "default": "set_by_deepdrivemd", "env_names": "{'output_path'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "default": "set_by_deepdrivemd", "env_names": "{'node_local_path'}", "type": "string", "format": "path" } } }, "ModelSelectionStageConfig": { "title": "ModelSelectionStageConfig", "description": "Global ML configuration (written one per experiment).", "type": "object", "properties": { "pre_exec": { "title": "Pre Exec", "default": [], "env_names": "{'pre_exec'}", "type": "array", "items": { "type": "string" } }, "executable": { "title": "Executable", "default": "", "env_names": "{'executable'}", "type": "string" }, "arguments": { "title": "Arguments", "default": [], "env_names": "{'arguments'}", "type": "array", "items": { "type": "string" } }, "cpu_reqs": { "title": "Cpu Reqs", "default": { "processes": 1, "process_type": null, "threads_per_process": 1, "thread_type": null }, "env_names": "{'cpu_reqs'}", "allOf": [ { "$ref": "#/definitions/CPUReqs" } ] }, "gpu_reqs": { "title": "Gpu Reqs", "default": { "processes": 0, "process_type": null, "threads_per_process": 0, "thread_type": null }, "env_names": "{'gpu_reqs'}", "allOf": [ { "$ref": "#/definitions/GPUReqs" } ] }, "task_config": { "title": "Task Config", "env_names": "{'task_config'}", "allOf": [ { "$ref": "#/definitions/ModelSelectionTaskConfig" } ] } }, "required": [ "task_config" ], "additionalProperties": false }, "AgentTaskConfig": { "title": "AgentTaskConfig", "description": "Base class for specific agent configs to inherit.", "type": "object", "properties": { "experiment_directory": { "title": "Experiment Directory", "default": "set_by_deepdrivemd", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "stage_idx": { "title": "Stage Idx", "default": 0, "env_names": "{'stage_idx'}", "type": "integer" }, "task_idx": { "title": "Task Idx", "default": 0, "env_names": "{'task_idx'}", "type": "integer" }, "output_path": { "title": "Output Path", "default": "set_by_deepdrivemd", "env_names": "{'output_path'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "default": "set_by_deepdrivemd", "env_names": "{'node_local_path'}", "type": "string", "format": "path" } } }, "StreamingAgentStageConfig": { "title": "StreamingAgentStageConfig", "description": "Global agent configuration (written one per experiment).", "type": "object", "properties": { "pre_exec": { "title": "Pre Exec", "default": [], "env_names": "{'pre_exec'}", "type": "array", "items": { "type": "string" } }, "executable": { "title": "Executable", "default": "", "env_names": "{'executable'}", "type": "string" }, "arguments": { "title": "Arguments", "default": [], "env_names": "{'arguments'}", "type": "array", "items": { "type": "string" } }, "cpu_reqs": { "title": "Cpu Reqs", "default": { "processes": 1, "process_type": null, "threads_per_process": 1, "thread_type": null }, "env_names": "{'cpu_reqs'}", "allOf": [ { "$ref": "#/definitions/CPUReqs" } ] }, "gpu_reqs": { "title": "Gpu Reqs", "default": { "processes": 0, "process_type": null, "threads_per_process": 0, "thread_type": null }, "env_names": "{'gpu_reqs'}", "allOf": [ { "$ref": "#/definitions/GPUReqs" } ] }, "task_config": { "title": "Task Config", "env_names": "{'task_config'}", "allOf": [ { "$ref": "#/definitions/AgentTaskConfig" } ] }, "num_tasks": { "title": "Num Tasks", "default": 1, "env_names": "{'num_tasks'}", "type": "integer" } }, "required": [ "task_config" ], "additionalProperties": false } } }
- Fields
- Validators
- field adios_xml_agg: pathlib.Path [Required]
- field adios_xml_agg_4ml: pathlib.Path [Required]
- field adios_xml_file: pathlib.Path [Required]
- field adios_xml_sim: pathlib.Path [Required]
- field agent_stage: deepdrivemd.config.StreamingAgentStageConfig [Required]
- field aggregation_stage: deepdrivemd.config.StreamingAggregationStageConfig [Required]
- field config_directory: pathlib.Path [Required]
- field init_pdb_file: pathlib.Path [Required]
- field machine_learning_stage: deepdrivemd.config.StreamingMachineLearningStageConfig [Required]
- field model: str [Required]
- field model_selection_stage: Optional[deepdrivemd.config.ModelSelectionStageConfig] = PydanticUndefined
- field multi_ligand_table: Optional[pathlib.Path] = PydanticUndefined
- field ref_pdb_file: Optional[pathlib.Path] = PydanticUndefined
- field software_directory: pathlib.Path [Required]
- field top_file1: Optional[pathlib.Path] = PydanticUndefined
- pydantic settings deepdrivemd.config.StreamingMachineLearningStageConfig
Show JSON schema
{ "title": "StreamingMachineLearningStageConfig", "description": "Global ML configuration (written one per experiment).", "type": "object", "properties": { "pre_exec": { "title": "Pre Exec", "default": [], "env_names": "{'pre_exec'}", "type": "array", "items": { "type": "string" } }, "executable": { "title": "Executable", "default": "", "env_names": "{'executable'}", "type": "string" }, "arguments": { "title": "Arguments", "default": [], "env_names": "{'arguments'}", "type": "array", "items": { "type": "string" } }, "cpu_reqs": { "title": "Cpu Reqs", "default": { "processes": 1, "process_type": null, "threads_per_process": 1, "thread_type": null }, "env_names": "{'cpu_reqs'}", "allOf": [ { "$ref": "#/definitions/CPUReqs" } ] }, "gpu_reqs": { "title": "Gpu Reqs", "default": { "processes": 0, "process_type": null, "threads_per_process": 0, "thread_type": null }, "env_names": "{'gpu_reqs'}", "allOf": [ { "$ref": "#/definitions/GPUReqs" } ] }, "retrain_freq": { "title": "Retrain Freq", "default": 1, "env_names": "{'retrain_freq'}", "type": "integer" }, "task_config": { "title": "Task Config", "env_names": "{'task_config'}", "allOf": [ { "$ref": "#/definitions/MachineLearningTaskConfig" } ] }, "num_tasks": { "title": "Num Tasks", "default": 1, "env_names": "{'num_tasks'}", "type": "integer" } }, "required": [ "task_config" ], "additionalProperties": false, "definitions": { "CPUReqs": { "title": "CPUReqs", "description": "radical.entk task.cpu_reqs parameters.", "type": "object", "properties": { "processes": { "title": "Processes", "default": 1, "env_names": "{'processes'}", "type": "integer" }, "process_type": { "title": "Process Type", "env_names": "{'process_type'}", "type": "string" }, "threads_per_process": { "title": "Threads Per Process", "default": 1, "env_names": "{'threads_per_process'}", "type": "integer" }, "thread_type": { "title": "Thread Type", "env_names": "{'thread_type'}", "type": "string" } }, "additionalProperties": false }, "GPUReqs": { "title": "GPUReqs", "description": "radical.entk task.gpu_reqs parameters.", "type": "object", "properties": { "processes": { "title": "Processes", "default": 0, "env_names": "{'processes'}", "type": "integer" }, "process_type": { "title": "Process Type", "env_names": "{'process_type'}", "type": "string" }, "threads_per_process": { "title": "Threads Per Process", "default": 0, "env_names": "{'threads_per_process'}", "type": "integer" }, "thread_type": { "title": "Thread Type", "env_names": "{'thread_type'}", "type": "string" } }, "additionalProperties": false }, "MachineLearningTaskConfig": { "title": "MachineLearningTaskConfig", "description": "Base class for specific model configs to inherit.", "type": "object", "properties": { "experiment_directory": { "title": "Experiment Directory", "default": "set_by_deepdrivemd", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "stage_idx": { "title": "Stage Idx", "default": 0, "env_names": "{'stage_idx'}", "type": "integer" }, "task_idx": { "title": "Task Idx", "default": 0, "env_names": "{'task_idx'}", "type": "integer" }, "output_path": { "title": "Output Path", "default": "set_by_deepdrivemd", "env_names": "{'output_path'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "default": "set_by_deepdrivemd", "env_names": "{'node_local_path'}", "type": "string", "format": "path" }, "model_tag": { "title": "Model Tag", "default": "set_by_deepdrivemd", "env_names": "{'model_tag'}", "type": "string" }, "init_weights_path": { "title": "Init Weights Path", "env_names": "{'init_weights_path'}", "type": "string", "format": "path" } } } } }
- Fields
- field num_tasks: int = 1
- deepdrivemd.config.generate_sample_config() deepdrivemd.config.ExperimentConfig