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fix: reuse regular methods for deepmd/mixed #704

Merged
merged 3 commits into from
Aug 31, 2024
Merged

fix: reuse regular methods for deepmd/mixed #704

merged 3 commits into from
Aug 31, 2024

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njzjz
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@njzjz njzjz commented Aug 29, 2024

Summary by CodeRabbit

  • New Features

    • Streamlined data loading process with improved handling of atom types.
    • Enhanced modularization in data dumping, reducing complexity and improving maintainability.
    • Added a new test for verifying data conversion and loading processes for mixed format systems.
  • Bug Fixes

    • Improved clarity and efficiency in processing atom names and counts.

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coderabbitai bot commented Aug 29, 2024

Walkthrough

Walkthrough

The changes involve modifications to the to_system_data, dump, and load_type functions across multiple files in the dpdata/deepmd module. Key alterations include the removal of the "real_atom_types" entry, restructuring of data loading processes, and consolidation of atom name and number handling. Additionally, a new test method was introduced to verify the functionality of converting and loading system data in mixed format.

Changes

Files Change Summary
dpdata/deepmd/comp.py Removed "real_atom_types" from to_system_data and dump functions, indicating a change in data handling.
dpdata/deepmd/mixed.py Replaced load_type with comp_to_system_data, simplifying data loading. Adjusted logic in to_system_data and dump functions to streamline control flow and reduce complexity.
dpdata/deepmd/raw.py Restructured load_type to improve efficiency in processing atom names and numbers, consolidating logic into fewer loops and removing unnecessary assertions.
tests/test_custom_data_type.py Added a new test method test_to_deepmd_npy_mixed to verify the conversion of system data to DeepMD numpy mixed format and its subsequent loading.

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codspeed-hq bot commented Aug 29, 2024

CodSpeed Performance Report

Merging #704 will not alter performance

Comparing mixed (d35743f) with devel (6d082f1)

Summary

✅ 2 untouched benchmarks

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codecov bot commented Aug 29, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 84.58%. Comparing base (6d082f1) to head (d35743f).
Report is 40 commits behind head on devel.

Additional details and impacted files
@@            Coverage Diff             @@
##            devel     #704      +/-   ##
==========================================
+ Coverage   84.54%   84.58%   +0.04%     
==========================================
  Files          81       81              
  Lines        7163     7052     -111     
==========================================
- Hits         6056     5965      -91     
+ Misses       1107     1087      -20     

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

@njzjz njzjz requested review from iProzd and wanghan-iapcm August 29, 2024 21:42
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add a UT for customized data type?

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njzjz commented Aug 30, 2024

It seems I didn't push to my repo due to a mistake.

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more complete tests by PR #705 and #706

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njzjz commented Aug 30, 2024

add a UT for customized data type?

Done.

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Actionable comments posted: 1

tests/test_custom_data_type.py Show resolved Hide resolved
@wanghan-iapcm wanghan-iapcm merged commit 35fdbb8 into devel Aug 31, 2024
23 checks passed
@wanghan-iapcm wanghan-iapcm deleted the mixed branch August 31, 2024 11:59
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3 participants