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add mask to atomic model output when an atomic type exclusion presents.#3389

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iProzd merged 2 commits intodeepmodeling:develfrom
wanghan-iapcm:exclude-output-def
Mar 2, 2024
Merged

add mask to atomic model output when an atomic type exclusion presents.#3389
iProzd merged 2 commits intodeepmodeling:develfrom
wanghan-iapcm:exclude-output-def

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@wanghan-iapcm wanghan-iapcm commented Mar 2, 2024

This PR also

  • introduce atomic_output_def used wraps the fitting_output_def.
  • atomic_output_def will be used by make_model
  • add missing ut for pair and atom exclusions in dpmodel

See also #3357

@wanghan-iapcm wanghan-iapcm requested review from iProzd and njzjz March 2, 2024 09:26
@github-actions github-actions bot added the Python label Mar 2, 2024
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codecov bot commented Mar 2, 2024

Codecov Report

Attention: Patch coverage is 96.87500% with 1 lines in your changes are missing coverage. Please review.

Project coverage is 76.60%. Comparing base (f4abe12) to head (4d21d0d).
Report is 6 commits behind head on devel.

Files Patch % Lines
...pmd/dpmodel/atomic_model/make_base_atomic_model.py 50.00% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #3389      +/-   ##
==========================================
+ Coverage   76.57%   76.60%   +0.02%     
==========================================
  Files         420      420              
  Lines       35682    35749      +67     
  Branches     1620     1620              
==========================================
+ Hits        27323    27384      +61     
- Misses       7491     7497       +6     
  Partials      868      868              

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@iProzd iProzd added this pull request to the merge queue Mar 2, 2024
Merged via the queue into deepmodeling:devel with commit cbeb1d5 Mar 2, 2024
@njzjz njzjz mentioned this pull request Apr 2, 2024
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3 participants