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feat: merged mode for caly evo step (deepmodeling#224)
one can choose mode from `default` and `merge` in
run_explore_config/mode
<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->
## Summary by CodeRabbit
- **New Features**
- Introduced `CalyEvoStepMerge` class to handle merging results from
evolutionary steps.
- Added support for different execution modes ("merge" and "default") in
the concurrent learning operations.
- **Improvements**
- Updated configuration settings in `input.test.json` to include new
image versions and refined atom configurations.
- **Bug Fixes**
- Adjusted temporary directory path in `prep_caly_dp_optim.py` to
correct directory structure.
- Modified parameter types and added new parameters in various functions
to enhance flexibility and accuracy.
- **Tests**
- Added new test cases for `CalyEvoStepMerge` and other workflow
operations.
- Updated existing tests to reflect changes in parameters and paths.
<!-- end of auto-generated comment: release notes by coderabbit.ai -->
---------
Signed-off-by: zjgemi <[email protected]>
Co-authored-by: zjgemi <[email protected]>- Loading branch information
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,129 @@ | ||
| import json | ||
| import logging | ||
| import pickle | ||
| import shutil | ||
| from pathlib import ( | ||
| Path, | ||
| ) | ||
| from typing import ( | ||
| List, | ||
| Tuple, | ||
| ) | ||
|
|
||
| from dflow import ( | ||
| Step, | ||
| Workflow, | ||
| download_artifact, | ||
| upload_artifact, | ||
| ) | ||
| from dflow.python import ( | ||
| OP, | ||
| OPIO, | ||
| Artifact, | ||
| BigParameter, | ||
| OPIOSign, | ||
| Parameter, | ||
| Slices, | ||
| TransientError, | ||
| ) | ||
| from dflow.utils import ( | ||
| flatten, | ||
| ) | ||
|
|
||
| from dpgen2.constants import ( | ||
| calypso_check_opt_file, | ||
| calypso_run_opt_file, | ||
| ) | ||
| from dpgen2.exploration.task import ( | ||
| ExplorationTaskGroup, | ||
| ) | ||
| from dpgen2.superop.caly_evo_step import ( | ||
| CalyEvoStep, | ||
| ) | ||
| from dpgen2.utils import ( | ||
| BinaryFileInput, | ||
| set_directory, | ||
| ) | ||
| from dpgen2.utils.run_command import ( | ||
| run_command, | ||
| ) | ||
|
|
||
|
|
||
| class CalyEvoStepMerge(OP): | ||
| def __init__(self, mode="debug", *args, **kwargs): | ||
| self.mode = mode | ||
| self.args = args | ||
| self.kwargs = kwargs | ||
|
|
||
| @classmethod | ||
| def get_input_sign(cls): | ||
| return OPIOSign( | ||
| { | ||
| "iter_num": int, | ||
| "cnt_num": Parameter(int, default=0), | ||
| "block_id": Parameter(str, default=""), | ||
| "task_name": BigParameter(str), | ||
| "expl_config": BigParameter(dict), | ||
| "models": Artifact(Path), | ||
| "input_file": Artifact(Path), | ||
| "caly_run_opt_file": Artifact(Path), | ||
| "caly_check_opt_file": Artifact(Path), | ||
| "results": Artifact(Path, optional=True), | ||
| "step": Artifact(Path, optional=True), | ||
| "opt_results_dir": Artifact(List[Path], optional=True), | ||
| "qhull_input": Artifact(Path, optional=True), | ||
| } | ||
| ) | ||
|
|
||
| @classmethod | ||
| def get_output_sign(cls): | ||
| return OPIOSign( | ||
| { | ||
| "traj_results": Artifact(List[Path]), | ||
| } | ||
| ) | ||
|
|
||
| @OP.exec_sign_check | ||
| def execute( | ||
| self, | ||
| ip: OPIO, | ||
| ) -> OPIO: | ||
| from dflow import ( | ||
| config, | ||
| ) | ||
|
|
||
| config["mode"] = self.mode | ||
| wf = Workflow("caly-evo-workflow") | ||
| steps = CalyEvoStep(*self.args, **self.kwargs) | ||
| step = Step( | ||
| "caly-evo-step", | ||
| template=steps, | ||
| slices=Slices(output_artifact=["traj_results"]), | ||
| parameters={k: ip[k] for k in steps.inputs.parameters}, | ||
| artifacts={ | ||
| k: upload_artifact(ip[k]) if ip[k] is not None else None | ||
| for k in steps.inputs.artifacts | ||
| }, | ||
| with_param=[0], | ||
| ) | ||
| wf.add(step) | ||
| wf.submit() | ||
| wf.wait() | ||
| assert wf.query_status() == "Succeeded" | ||
| out = OPIO() | ||
| step = wf.query_step("caly-evo-step")[0] | ||
| for k in step.outputs.parameters: | ||
| out[k] = step.outputs.parameters[k].value | ||
| output_sign = self.get_output_sign() | ||
| for k in step.outputs.artifacts: | ||
| path_list = download_artifact(step.outputs.artifacts[k]) | ||
| if output_sign[k].type == List[Path]: | ||
| if not isinstance(path_list, list) or any( | ||
| [p is not None and not isinstance(p, str) for p in path_list] | ||
| ): | ||
| path_list = list(flatten(path_list).values()) | ||
| out[k] = [Path(p) for p in path_list] | ||
| elif output_sign[k].type == Path: | ||
| assert len(path_list) == 1 | ||
| out[k] = Path(path_list[0]) | ||
| return out |
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