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Feat: support virtual atom #3469

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merged 7 commits into from
Mar 16, 2024
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  • support virtual atoms. the atoms with type -1 will be treated as virtual.
  • the atomic contribution of virtual atoms is zero
  • provide ret_dict["mask"] to indicate which atomic contribution is real (==1) or virtual (==0)

@wanghan-iapcm wanghan-iapcm requested a review from njzjz March 15, 2024 15:43
@wanghan-iapcm wanghan-iapcm changed the title support virtual atom Feat: support virtual atom Mar 15, 2024
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codecov bot commented Mar 15, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 77.49%. Comparing base (80b6900) to head (cd2be16).
Report is 1 commits behind head on devel.

Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #3469      +/-   ##
==========================================
+ Coverage   77.47%   77.49%   +0.01%     
==========================================
  Files         431      432       +1     
  Lines       37138    37161      +23     
  Branches     1620     1620              
==========================================
+ Hits        28773    28797      +24     
+ Misses       7497     7496       -1     
  Partials      868      868              

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@njzjz njzjz linked an issue Mar 15, 2024 that may be closed by this pull request
@wanghan-iapcm wanghan-iapcm enabled auto-merge March 16, 2024 02:19
@wanghan-iapcm wanghan-iapcm added this pull request to the merge queue Mar 16, 2024
@github-merge-queue github-merge-queue bot removed this pull request from the merge queue due to failed status checks Mar 16, 2024
@wanghan-iapcm wanghan-iapcm added the Test CUDA Trigger test CUDA workflow label Mar 16, 2024
@github-actions github-actions bot removed the Test CUDA Trigger test CUDA workflow label Mar 16, 2024
@wanghan-iapcm wanghan-iapcm added this pull request to the merge queue Mar 16, 2024
Merged via the queue into deepmodeling:devel with commit 4b3a77b Mar 16, 2024
51 checks passed
@wanghan-iapcm wanghan-iapcm deleted the vir-atoms branch March 16, 2024 09:21
@njzjz njzjz mentioned this pull request Apr 2, 2024
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[Feature Request] pt: support virtual types
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