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@caic99 caic99 commented Aug 8, 2025

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@caic99 caic99 requested review from anyangml and Copilot August 8, 2025 14:22
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Pull Request Overview

This PR fixes issues with the prescript operation by removing problematic package dependencies and improving dependency handling. The changes address runtime dependency installation and conditional logic for dispersion corrections.

  • Removes dftd3 and pycparser from hardcoded python_packages list and installs dftd3 dynamically via pre_script
  • Updates dispersion correction logic to handle None values and corrects parameter naming
  • Adds conditional execution for manual approval workflow step

Reviewed Changes

Copilot reviewed 3 out of 3 changed files in this pull request and generated 3 comments.

File Description
lambench/workflow/dflow.py Removes hardcoded dependencies and adds dynamic installation via pre_script
lambench/models/ase_models.py Fixes dispersion correction conditional check and parameter naming
.github/workflows/run.yml Adds conditional execution for manual approval step

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codecov bot commented Aug 8, 2025

Codecov Report

❌ Patch coverage is 0% with 1 line in your changes missing coverage. Please review.
✅ Project coverage is 65.89%. Comparing base (5d9b01c) to head (518b576).
⚠️ Report is 8 commits behind head on main.

Files with missing lines Patch % Lines
lambench/models/ase_models.py 0.00% 1 Missing ⚠️
Additional details and impacted files
@@           Coverage Diff           @@
##             main     #354   +/-   ##
=======================================
  Coverage   65.89%   65.89%           
=======================================
  Files          35       35           
  Lines        1589     1589           
  Branches      189      189           
=======================================
  Hits         1047     1047           
  Misses        500      500           
  Partials       42       42           

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@anyangml anyangml merged commit 71c5bd0 into main Aug 8, 2025
4 of 5 checks passed
@anyangml anyangml deleted the fix-prescript-op branch August 8, 2025 14:32
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3 participants