feat: merged mode for caly evo step

wangzyphysics commented 1 month ago

one can choose mode from default and merge in run_explore_config/mode

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.

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Commits
Files that changed from the base of the PR and between 5069cad5d7f71e0334b7a1da5c7640006bc54f9c and f82334d1a5f0ae2b39f13a38ee20a9390adaf351.

Walkthrough

The recent changes introduce a new class CalyEvoStepMerge and modify existing logic to support a new "merge" mode in the calypso explore style. Adjustments were made across multiple files to accommodate this new mode, including changes to function signatures, imports, and test cases. Additionally, configuration updates and path modifications were implemented to enhance the functionality and flexibility of the system.

Changes

Files	Change Summary
`dpgen2/entrypoint/submit.py`	Added import for `CalyEvoStepMerge` and modified `make_concurrent_learning_op` to handle `expl_mode`.
`dpgen2/op/caly_evo_step_merge.py`	Introduced new class `CalyEvoStepMerge` with methods for input/output signatures and execution.
`dpgen2/op/prep_caly_dp_optim.py`	Changed `temp_dir` assignment to `work_dir / "opt_path_0"`.
`dpgen2/op/prep_caly_input.py`	Added `ntasks` parameter and modified `task_names` type to `BigParameter(List[str])`.
`dpgen2/superop/__init__.py`	Removed import of `CalyEvoStep`.
`dpgen2/superop/caly_evo_step.py`	Introduced `wise_executor` function to handle different `expl_mode` values and updated function calls accordingly.
`dpgen2/superop/prep_run_calypso.py`	Modified `caly_evo_step_op` parameter type and added `expl_mode` parameter.
`tests/op/test_prep_caly_dp_optim.py`	Updated path comparison in `test_01_success` to include `"_0"`.
`tests/test_caly_evo_step.py`	Removed `shutil.rmtree("upload", ignore_errors=True)` in `tearDown` method.
`tests/test_merge_caly_evo_step.py`	Added new test cases for `CalyEvoStepMerge` and related operations.
`tests/test_prep_run_caly.py`	Added tests for `CalyEvoStepMerge` and modified `run_default_config` dictionary.
`dpgen2/op/collect_run_caly.py`	Changed `task_name` parameter type to `BigParameter(str)`.
`examples/calypso/input.test.json`	Updated configuration settings, image versions, and atom configurations.

Sequence Diagram(s) (Beta)

sequenceDiagram
    participant User
    participant Submit
    participant CalyEvoStepMerge
    participant CalyEvoStep

    User->>Submit: Trigger make_concurrent_learning_op
    Submit->>Submit: Check expl_mode
    alt expl_mode is "merge"
        Submit->>CalyEvoStepMerge: Create instance
        CalyEvoStepMerge-->>Submit: Instance created
    else expl_mode is "default"
        Submit->>CalyEvoStep: Create instance
        CalyEvoStep-->>Submit: Instance created
    end
    Submit-->>User: Return instance based on expl_mode

sequenceDiagram
    participant User
    participant PrepRunCaly
    participant WiseExecutor
    participant CalyEvoStepMerge
    participant CalyEvoStep

    User->>PrepRunCaly: Call _prep_run_caly with expl_mode
    PrepRunCaly->>WiseExecutor: Determine executor based on expl_mode
    alt expl_mode is "merge"
        WiseExecutor->>PrepRunCaly: Return None
        PrepRunCaly->>CalyEvoStepMerge: Execute with None executor
        CalyEvoStepMerge-->>PrepRunCaly: Execution result
    else expl_mode is "default"
        WiseExecutor->>PrepRunCaly: Return initialized executor
        PrepRunCaly->>CalyEvoStep: Execute with initialized executor
        CalyEvoStep-->>PrepRunCaly: Execution result
    end
    PrepRunCaly-->>User: Return execution result

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codecov[bot] commented 1 month ago

Codecov Report

Attention: Patch coverage is 58.22785% with 33 lines in your changes are missing coverage. Please review.

Project coverage is 84.23%. Comparing base (76c9657) to head (f82334d). Report is 1 commits behind head on master.

Files	Patch %	Lines
dpgen2/op/caly_evo_step_merge.py	52.94%	24 Missing :warning:
dpgen2/entrypoint/submit.py	37.50%	5 Missing :warning:
dpgen2/superop/caly_evo_step.py	66.66%	3 Missing :warning:
dpgen2/superop/prep_run_calypso.py	90.00%	1 Missing :warning:

Additional details and impacted files

```diff @@ Coverage Diff @@ ## master #224 +/- ## ========================================== - Coverage 84.63% 84.23% -0.40% ========================================== Files 94 95 +1 Lines 5140 5214 +74 ========================================== + Hits 4350 4392 +42 - Misses 790 822 +32 ```

:umbrella: View full report in Codecov by Sentry.
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deepmodeling / dpgen2