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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 25 forks source link

Support keywords of pair_style for LmpTemplateTaskGroup #254

Closed zjgemi closed 2 months ago

zjgemi commented 2 months ago

Summary by CodeRabbit

coderabbitai[bot] commented 2 months ago
Walkthrough ## Walkthrough The modifications in the code introduce enhancements to the `set_lmp` and `revise_lmp_input_model` functions by adding a new parameter, `extra_pair_style_args`. This allows for the dynamic inclusion of additional arguments in the `pair_style` command and improves the clarity of the `lmp_template_task_group_args` documentation by detailing the new parameter. ## Changes | Files | Change Summary | |--------------------------------------------------------|--------------------------------------------------------------------------------------------------------| | `dpgen2/exploration/task/lmp_template_task_group.py` | Added `extra_pair_style_args` parameter to `set_lmp` and updated `revise_lmp_input_model` to incorporate this parameter into LMP lines. | | `dpgen2/exploration/task/make_task_group_from_config.py` | Enhanced documentation for `lmp_template_task_group_args`, including details for `extra_pair_style_args` and updated `revisions` documentation. |
Recent review details **Configuration used: CodeRabbit UI** **Review profile: CHILL**
Commits Files that changed from the base of the PR and between db1e1db98c84c3cef863acc05e9614170dbf5d95 and 44466ea903bb9624faa760062bc5062756c90ab3.
Files selected for processing (2) * dpgen2/exploration/task/lmp_template_task_group.py (2 hunks) * dpgen2/exploration/task/make_task_group_from_config.py (3 hunks)
Additional comments not posted (4)
dpgen2/exploration/task/lmp_template_task_group.py (2)
`46-58`: **LGTM! Integration of `extra_pair_style_args` is well done.** The addition of the `extra_pair_style_args` parameter to the `set_lmp` function enhances its flexibility by allowing additional arguments for the `pair_style` command. --- `146-159`: **LGTM! Conditional appending of `extra_pair_style_args` is correctly implemented.** The changes to the `revise_lmp_input_model` function correctly incorporate the `extra_pair_style_args` parameter, enhancing its capability to handle additional arguments dynamically.
dpgen2/exploration/task/make_task_group_from_config.py (2)
`103-103`: **LGTM! Documentation for `extra_pair_style_args` is clear.** The `doc_extra_pair_style_args` provides a concise and accurate description of the parameter's purpose. --- `129-129`: **LGTM! Documentation for `revisions` is well-defined.** The `doc_revisions` provides a clear explanation of the expected input for the `revisions` parameter, improving the function's usability.
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zjgemi commented 2 months ago

may be dangerous, for example the user provides a template (copy from deepmd-kit's examples) as pair_style deepmd xxx.pb the model line will be revised as pair_style deepmd xxx.pb out_freq xxx out_file model_devi.out xxx.pb

how about providing a key like extra_pair_style_args and passing it to revise_lmp_input_model?

OK

codecov[bot] commented 2 months ago

Codecov Report

Attention: Patch coverage is 83.33333% with 1 line in your changes missing coverage. Please review.

Project coverage is 84.07%. Comparing base (4967951) to head (44466ea). Report is 3 commits behind head on master.

Files Patch % Lines
dpgen2/exploration/task/lmp_template_task_group.py 80.00% 1 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #254 +/- ## ========================================== + Coverage 84.05% 84.07% +0.02% ========================================== Files 103 103 Lines 5725 5739 +14 ========================================== + Hits 4812 4825 +13 - Misses 913 914 +1 ```

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