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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 extra FP outputs; add post_command for Gaussian #256

Closed zjgemi closed 3 months ago

zjgemi commented 3 months ago

Summary by CodeRabbit

coderabbitai[bot] commented 3 months ago
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. |
Recent review details **Configuration used: CodeRabbit UI** **Review profile: CHILL**
Commits Files that changed from the base of the PR and between d26314256ae3a7ab26413450ce59d6554dc061e3 and 27a8a95a6109d265091acb5e236554c6ad99fd43.
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. --- `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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codecov[bot] commented 3 months ago

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 :warning:
dpgen2/fp/abacus.py 0.00% 3 Missing :warning:
dpgen2/fp/cp2k.py 0.00% 3 Missing :warning:
dpgen2/fp/run_fp.py 66.66% 1 Missing :warning:
Additional details and impacted files ```diff @@ 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 ```

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