support extra FP outputs; add post_command for Gaussian

[zjgemi]

Summary by CodeRabbit

• New Features

  • Introduced a new optional argument for additional output files in multiple functions, enhancing flexibility in file handling.
  • Added the capability to execute a post-command after the main task in the Gaussian workflow.
  • Enhanced output structures across various components to accommodate additional output data.

• Bug Fixes

  • Improved the handling of extra output files in various methods to ensure they are properly returned and logged.

• Documentation

  • Updated documentation to clarify the purpose and usage of new arguments related to extra output files and post-commands.

[coderabbitai]

Walkthrough

Walkthrough

The changes introduced enhancements to the functionality of the dpgen2 package by adding support for extra output files across various modules. Key modifications include a new extra_output_files argument in the fp_args function, updates to methods like get_output_sign and execute to accommodate these extra outputs, and the introduction of a post_command parameter in the run_task function for greater flexibility in task execution.

Changes

File	Change Summary
dpgen2/entrypoint/args.py	Added extra_output_files argument to fp_args function for additional output file names.
dpgen2/entrypoint/submit.py	Updated workflow_concurrent_learning to include extra_output_files in fp_config.
dpgen2/fp/abacus.py, dpgen2/fp/cp2k.py, dpgen2/fp/run_fp.py	Modified get_output_sign and execute methods to include "extra_outputs" in return dictionaries.
dpgen2/fp/gaussian.py	Added post_command parameter to run_task, allowing execution of an additional command post-task.
dpgen2/superop/prep_run_fp.py	Expanded _prep_run_fp function to include extra_outputs in the output_artifact parameter.
dpgen2/utils/download_dpgen2_artifacts.py	Updated add_output method to include "extra_outputs" in the outputs for the "prep-run-fp" key.
tests/fp/test_abacus.py, tests/fp/test_cp2k.py, tests/fp/test_run_vasp.py	Introduced "extra_output_files" key in test configurations to facilitate handling of additional outputs.

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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 d263142 and 27a8a95.

Files selected for processing (1)

• tests/utils/test_dl_dpgen2_arti.py (3 hunks)

Additional comments not posted (2)

tests/utils/test_dl_dpgen2_arti.py (2)

147-151: LGTM!

The new mock call assertion for "arti-extra_outputs" enhances test coverage by ensuring the function under test is expected to invoke the download method for the additional output type.

The code changes are approved.

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182-186: LGTM!

The new mock call assertion for "arti-extra_outputs" enhances test coverage by ensuring the function under test is expected to invoke the download method for the additional output type.

The code changes are approved.

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[coderabbitai]

Actionable comments posted: 0

Outside diff range, codebase verification and nitpick comments (1)

dpgen2/fp/gaussian.py (1)

137-137: Add documentation for the post_command parameter.

The new post_command parameter should be documented in the function's docstring to ensure clarity for future maintainers.

Update the docstring to include the post_command parameter:

        """
        ...
        post_command : str
            The command to be executed after the main Gaussian task.
        ...
        """

[codecov]

Codecov Report

Attention: Patch coverage is 38.88889% with 11 lines in your changes missing coverage. Please review.

Project coverage is 84.00%. Comparing base (899a76f) to head (27a8a95).
Report is 14 commits behind head on master.

Files with missing lines	Patch %	Lines
dpgen2/fp/gaussian.py	33.33%	4 Missing ⚠️
dpgen2/fp/abacus.py	0.00%	3 Missing ⚠️
dpgen2/fp/cp2k.py	0.00%	3 Missing ⚠️
dpgen2/fp/run_fp.py	66.66%	1 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##           master     #256      +/-   ##
==========================================
- Coverage   84.14%   84.00%   -0.15%     
==========================================
  Files         103      103              
  Lines        5741     5759      +18     
==========================================
+ Hits         4831     4838       +7     
- Misses        910      921      +11     

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

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