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deepmodeling / dpgen2

2nd generation of the Deep Potential GENerator
https://docs.deepmodeling.com/projects/dpgen2/
GNU Lesser General Public License v3.0
33 stars 26 forks source link

Support electronic temperature #258

Closed zjgemi closed 2 months ago

zjgemi commented 3 months ago

Summary by CodeRabbit

coderabbitai[bot] commented 3 months ago
Walkthrough ## Walkthrough The changes introduce a new argument, `use_ele_temp`, across various components of the `dpgen2` package to manage electronic temperature settings. Modifications include enhancements to the `execute` method for handling temperature data, writing to a JSON file, and returning this data as part of the output. Additionally, several functions have been updated to accept new parameters for improved output handling, and new unit tests have been added to validate the functionality of these changes. ## Changes | File(s) | Change Summary | |------------------------------------------------------|----------------------------------------------------------------------------------------------------------------| | `dpgen2/entrypoint/args.py` | Added the `use_ele_temp` argument to the `input_args` function for electronic temperature configuration. | | `dpgen2/op/run_lmp.py` | Modified `get_output_sign` to include `optional_output`, enhanced `execute` to handle `ele_temp`, write to a JSON file, and added `get_ele_temp` function for reading temperature parameters. | | `dpgen2/entrypoint/submit.py` | Introduced `use_ele_temp` parameter to `make_lmp_naive_exploration_scheduler` and updated `workflow_concurrent_learning` to utilize this parameter. | | `tests/exploration/test_traj_render_lammps.py` | Added unit tests for the `TrajRenderLammps` class to validate `get_ele_temp` and `set_ele_temp` methods. | | `tests/op/test_run_lmp.py` | Introduced tests for the `get_ele_temp` function to validate its behavior under different scenarios. | ## Sequence Diagram(s) ```mermaid sequenceDiagram participant User participant InputArgs participant ExecuteMethod participant GetEleTemp participant System User->>InputArgs: Call with use_ele_temp InputArgs->>User: Return configured arguments User->>ExecuteMethod: Execute with arguments ExecuteMethod->>GetEleTemp: Retrieve electronic temperature GetEleTemp->>ExecuteMethod: Return temperature data ExecuteMethod->>System: Write temperature data to job.json ExecuteMethod->>User: Return output including optional_output ```
Recent review details **Configuration used: CodeRabbit UI** **Review profile: CHILL**
Commits Files that changed from the base of the PR and between 2078c548abbd4e9ff3e6ff4cb2b8d2da54061345 and b22a73e699628c328159a6e7f37686bb76b8a282.
Files selected for processing (5) * dpgen2/entrypoint/args.py (2 hunks) * dpgen2/entrypoint/submit.py (2 hunks) * dpgen2/op/run_lmp.py (6 hunks) * tests/exploration/test_traj_render_lammps.py (1 hunks) * tests/op/test_run_lmp.py (2 hunks)
Files skipped from review as they are similar to previous changes (2) * dpgen2/entrypoint/args.py * tests/op/test_run_lmp.py
Additional context used
Ruff
tests/exploration/test_traj_render_lammps.py
10-10: `.context.dpgen2` imported but unused Remove unused import: `.context.dpgen2` (F401)
Additional comments not posted (9)
tests/exploration/test_traj_render_lammps.py (3)
`9-11`: The existing comment is still valid. Please address the unused import as suggested in the previous review.
Tools
Ruff
10-10: `.context.dpgen2` imported but unused Remove unused import: `.context.dpgen2` (F401)
--- `18-37`: **LGTM!** The code changes are approved. --- `39-58`: **LGTM!** The code changes are approved.
dpgen2/op/run_lmp.py (4)
`82-82`: **LGTM!** The code change is approved. --- `187-196`: **LGTM!** The code changes are approved. Also applies to: 208-209 --- Line range hint `219-239`: **LGTM!** The code change is approved. --- `314-333`: Skipping generating a similar comment as the past comment is still valid and applicable to the current code segment.
dpgen2/entrypoint/submit.py (2)
`373-378`: **LGTM!** The code changes to introduce the `use_ele_temp` parameter in the `make_lmp_naive_exploration_scheduler` function are approved. --- `629-631`: **LGTM!** The code changes to pass the `use_ele_temp` configuration to the exploration workflow in the `workflow_concurrent_learning` function are approved.
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codecov[bot] commented 3 months ago

Codecov Report

Attention: Patch coverage is 82.20859% with 29 lines in your changes missing coverage. Please review.

Project coverage is 83.70%. Comparing base (8fb287e) to head (b22a73e). Report is 1 commits behind head on master.

Files with missing lines Patch % Lines
dpgen2/op/run_lmp.py 59.25% 11 Missing :warning:
dpgen2/fp/vasp.py 88.70% 7 Missing :warning:
dpgen2/exploration/render/traj_render_lammps.py 85.71% 4 Missing :warning:
dpgen2/fp/prep_fp.py 50.00% 2 Missing :warning:
dpgen2/op/collect_data.py 60.00% 2 Missing :warning:
dpgen2/op/select_confs.py 90.47% 2 Missing :warning:
dpgen2/entrypoint/submit.py 75.00% 1 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #258 +/- ## ========================================== - Coverage 83.75% 83.70% -0.06% ========================================== Files 103 104 +1 Lines 5805 5958 +153 ========================================== + Hits 4862 4987 +125 - Misses 943 971 +28 ```

:umbrella: View full report in Codecov by Sentry.
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wanghan-iapcm commented 2 months ago

please ref to the following prs of the dpdata repo, which fix the issue of customized dtype https://github.com/deepmodeling/dpdata/pull/702 https://github.com/deepmodeling/dpdata/pull/704