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This PR add two new property calculation tasks to the molecule domain: a reaction barrier prediction task from GSCDB137 and a binding energy prediction task from PLF547.

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codecov bot commented Dec 30, 2025

Codecov Report

❌ Patch coverage is 7.69231% with 12 lines in your changes missing coverage. Please review.
✅ Project coverage is 65.14%. Comparing base (fb1ada5) to head (ab928d9).
⚠️ Report is 4 commits behind head on main.

Files with missing lines Patch % Lines
lambench/models/ase_models.py 7.69% 12 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #376      +/-   ##
==========================================
- Coverage   65.59%   65.14%   -0.45%     
==========================================
  Files          35       35              
  Lines        1613     1624      +11     
  Branches      195      198       +3     
==========================================
  Hits         1058     1058              
- Misses        511      522      +11     
  Partials       44       44              

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@anyangml anyangml merged commit 655a34e into deepmodeling:main Dec 30, 2025
2 of 4 checks passed
@anyangml anyangml deleted the feat/support-new-molecule-tasks branch December 30, 2025 03:28
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