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deepmodeling / dpdata

A Python package for manipulating atomistic data of software in computational science
https://docs.deepmodeling.com/projects/dpdata/
GNU Lesser General Public License v3.0
203 stars 134 forks source link

Adjust pp_file as an unnessary parameter in save to abacus/stru #752

Closed pxlxingliang closed 2 weeks ago

pxlxingliang commented 2 weeks ago

In case, some one may just save only as a stru file and has no pseudopotential information.

Summary by CodeRabbit

codspeed-hq[bot] commented 2 weeks ago

CodSpeed Performance Report

Merging #752 will not alter performance

Comparing pxlxingliang:abacus-pp (aaa12e6) with devel (7c9be86)

Summary

✅ 2 untouched benchmarks

codecov[bot] commented 2 weeks ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 85.14%. Comparing base (7c9be86) to head (aaa12e6). Report is 1 commits behind head on devel.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #752 +/- ## ======================================= Coverage 85.13% 85.14% ======================================= Files 81 81 Lines 7516 7520 +4 ======================================= + Hits 6399 6403 +4 Misses 1117 1117 ```

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coderabbitai[bot] commented 2 weeks ago
📝 Walkthrough
📝 Walkthrough ## Walkthrough The pull request modifies the `make_unlabeled_stru` function in the `dpdata/abacus/scf.py` file. Key changes include setting a default value of `None` for the `pp_file` parameter, updating logic to handle cases where this parameter is omitted, and adding warnings for missing pseudo potential files. The function now checks the lengths of various parameters to ensure they align with the total number of atoms. Overall, the changes enhance error handling and output formatting without introducing new functionalities. ## Changes | File Path | Change Summary | |-------------------------------|---------------------------------------------------------------------------------------------------| | dpdata/abacus/scf.py | - Updated `make_unlabeled_stru` function to set `pp_file` default to `None`. | | | - Added logic to warn when `pp_file` is not provided and handle it appropriately. | | | - Implemented checks for parameter lengths against the total number of atoms. | | | - Minor adjustments to output formatting for optional parameters. | | tests/test_abacus_stru_dump.py| - Added `test_dump_stru_without_pporb` method to `TestStruDump` class to test functionality without `pp_file`. | ## Possibly related PRs - #737: The changes in this PR also modify the `make_unlabeled_stru` function in `dpdata/abacus/scf.py`, specifically altering the handling of the `pp_file` parameter, which is directly related to the changes made in the main PR. - #751: This PR introduces changes to the `make_unlabeled_stru` function in `dpdata/abacus/scf.py`, specifically related to the handling of magnetic moments, which connects to the modifications in the main PR that enhance the function's robustness and error handling. ## Suggested reviewers - wanghan-iapcm

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