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commented
2 months ago Walkthrough
## Walkthrough The changes enhance argument handling, data processing capabilities, and flexibility across various modules of the `dpgen2` package. New optional parameters are introduced to functions, enabling better configuration and support for HDF5 datasets. The logic for handling valid data and model freezing is refined, and new methods are implemented to improve data writing processes. ## Changes | Files | Change Summary | |-----------------------------------------------|-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------| | `dpgen2/entrypoint/args.py` | Added `use_hdf5` argument to `run_diffcsp_args`. | | `dpgen2/entrypoint/submit.py` | Introduced `RunRelaxHDF5`; updated `make_concurrent_learning_op` to include `explore_config`; restructured `workflow_concurrent_learning` for multitasking data handling. | | `dpgen2/exploration/render/traj_render.py`, `dpgen2/exploration/render/traj_render_lammps.py` | Updated `get_model_devi` and `get_confs` methods to accept `Union[List[Path], List[HDF5Dataset]]` as parameters. | | `dpgen2/exploration/selector/conf_selector.py`, `dpgen2/exploration/selector/conf_selector_frame.py` | Modified `select` method to accept `Union[List[Path], List[HDF5Dataset]]` for `trajs` and `model_devis`. | | `dpgen2/op/select_confs.py` | Updated `get_input_sign` method to accept `Artifact(Union[List[Path], HDF5Datasets])` for `trajs` and `model_devis`. | | `dpgen2/exploration/scheduler/convergence_check_stage_scheduler.py`, `dpgen2/exploration/scheduler/scheduler.py`, `dpgen2/exploration/scheduler/stage_scheduler.py` | Updated `plan_next_iteration` method to accept `Union[List[Path], List[HDF5Dataset]]` for `trajs`. | | `pyproject.toml` | Updated `pydflow` version from `>=1.6.57` to `>=1.8.88`. | | `tests/op/test_run_relax.py` | Added empty dictionary under `"expl_config"` in the `OPIO` constructor within `testRunRelax`. |Recent review details
**Configuration used: CodeRabbit UI** **Review profile: CHILL**Commits
Files that changed from the base of the PR and between 687b9c574fd45840f64fc3bb22b17f32dd31948e and 0499be9f2043e732493c4d2e30e173f5892cc1d6.Files selected for processing (4)
* dpgen2/exploration/scheduler/convergence_check_stage_scheduler.py (2 hunks) * dpgen2/exploration/scheduler/scheduler.py (3 hunks) * dpgen2/exploration/scheduler/stage_scheduler.py (3 hunks) * dpgen2/flow/dpgen_loop.py (3 hunks)Additional comments not posted (7)
dpgen2/exploration/scheduler/stage_scheduler.py (2)
`11-12`: **Approved import changes.** The addition of `Union` and `HDF5Dataset` is necessary for the new functionality to handle both paths and HDF5 datasets in the `trajs` parameter. Also applies to: 14-15 --- Line range hint `95-106`: **Approved method changes with a suggestion to verify integration.** The update to the `trajs` parameter type in `plan_next_iteration` enhances the method's flexibility to handle different data sources. The documentation is updated accordingly, which is good for clarity. Please ensure that the integration of `HDF5Dataset` is tested thoroughly to confirm that the system handles these datasets correctly across different scenarios.dpgen2/exploration/scheduler/convergence_check_stage_scheduler.py (2)
`8-8`: **Approved import changes.** The addition of `Union` and `HDF5Dataset` is necessary for the new functionality to handle both paths and HDF5 datasets in the `trajs` parameter. Also applies to: 14-16 --- `74-74`: **Approved method changes with a suggestion to verify integration.** The update to the `trajs` parameter type in `plan_next_iteration` enhances the method's flexibility to handle different data sources. The documentation is updated accordingly, which is good for clarity. Please ensure that the integration of `HDF5Dataset` is tested thoroughly to confirm that the system handles these datasets correctly across different scenarios.dpgen2/exploration/scheduler/scheduler.py (2)
`8-8`: **Approved import changes.** The addition of `Union` and `HDF5Dataset` is necessary for the new functionality to handle both paths and HDF5 datasets in the `trajs` parameter. Also applies to: 15-17 --- `117-117`: **Approved method changes with a suggestion to verify integration.** The update to the `trajs` parameter type in `plan_next_iteration` enhances the method's flexibility to handle different data sources. The documentation is updated accordingly, which is good for clarity. Please ensure that the integration of `HDF5Dataset` is tested thoroughly to confirm that the system handles these datasets correctly across different scenarios. Also applies to: 126-126dpgen2/flow/dpgen_loop.py (1)
`96-96`: **Type annotation change approved, verify handling of new type.** The change in type annotation for the `trajs` key in the `get_input_sign` method is approved as it enhances flexibility. However, it's crucial to verify that the rest of the codebase correctly handles the new `HDF5Datasets` type to ensure compatibility. Run the following script to verify the handling of the new type:Verification successful
--- **Handling of `HDF5Datasets` type is consistent across the codebase.** The codebase shows consistent handling of the `trajs` variable with the new type annotation `Union[List[Path], HDF5Datasets]`. The changes are integrated correctly, and the code is prepared to handle both types effectively. - Instances in `dpgen2/exploration/selector/conf_selector_frame.py` and other files confirm the correct handling of the new type.Scripts executed
The following scripts were executed for the analysis: Script: ```shell #!/bin/bash # Description: Verify handling of the new HDF5Datasets type in the codebase. # Test: Search for usage of `trajs` and check if it handles both types correctly. Expect: Proper handling of both List[Path] and HDF5Datasets. rg --type python -A 5 $'trajs' ``` Length of output: 60 --- Script: ```shell #!/bin/bash # Description: Verify handling of the new HDF5Datasets type in the codebase. # Test: Search for usage of `trajs` and check if it handles both types correctly. Expect: Proper handling of both List[Path] and HDF5Datasets. rg --type py -A 5 $'trajs' ``` Length of output: 47826
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Summary by CodeRabbit
New Features
Bug Fixes
Documentation