Support keywords of pair_style for LmpTemplateTaskGroup

[zjgemi]

Summary by CodeRabbit

• New Features

  • Enhanced the input handling to dynamically accommodate additional parameters for the pair_style command.
  • Added new documentation for parameters to improve usability and clarity in the task group configuration.

• Bug Fixes

  • Improved the handling of varying input scenarios by refining the functionality of the input model revision process.

[coderabbitai]

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.

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Recent review details

Configuration used: CodeRabbit UI
Review profile: CHILL

Commits

Files that changed from the base of the PR and between db1e1db and 44466ea.

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.

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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.

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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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[wanghan-iapcm]

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?

[zjgemi]

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]

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 17 commits behind head on master.

Files with missing lines	Patch %	Lines
dpgen2/exploration/task/lmp_template_task_group.py	80.00%	1 Missing ⚠️

Additional details and impacted files

@@            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     

☔ View full report in Codecov by Sentry.
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