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Feat: Add polar stat constant matrix calculation to PT #3426

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merged 35 commits into from
Mar 11, 2024

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@anyangml anyangml commented Mar 6, 2024

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@anyangml anyangml marked this pull request as draft March 6, 2024 11:36
@github-actions github-actions bot added the Python label Mar 6, 2024
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codecov bot commented Mar 6, 2024

Codecov Report

Attention: Patch coverage is 90.59829% with 11 lines in your changes are missing coverage. Please review.

Project coverage is 77.39%. Comparing base (a286bd4) to head (9ad2c97).

Files Patch % Lines
deepmd/pt/model/task/polarizability.py 86.20% 8 Missing ⚠️
deepmd/dpmodel/fitting/polarizability_fitting.py 88.46% 3 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #3426      +/-   ##
==========================================
+ Coverage   77.26%   77.39%   +0.12%     
==========================================
  Files         427      427              
  Lines       36646    36755     +109     
  Branches     1621     1621              
==========================================
+ Hits        28315    28446     +131     
+ Misses       7463     7441      -22     
  Partials      868      868              

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deepmd/tf/fit/polar.py Outdated Show resolved Hide resolved
@anyangml anyangml marked this pull request as ready for review March 7, 2024 08:38
@anyangml anyangml requested review from iProzd, wanghan-iapcm and njzjz and removed request for iProzd and wanghan-iapcm March 7, 2024 08:39
@anyangml anyangml requested a review from njzjz March 8, 2024 06:59
@anyangml anyangml self-assigned this Mar 8, 2024
deepmd/pt/model/task/fitting.py Outdated Show resolved Hide resolved
@anyangml anyangml requested a review from wanghan-iapcm March 8, 2024 09:24
deepmd/pt/model/task/polarizability.py Outdated Show resolved Hide resolved
@anyangml anyangml requested a review from iProzd March 11, 2024 01:23
@iProzd iProzd added this pull request to the merge queue Mar 11, 2024
@github-merge-queue github-merge-queue bot removed this pull request from the merge queue due to failed status checks Mar 11, 2024
@anyangml anyangml added this pull request to the merge queue Mar 11, 2024
@github-merge-queue github-merge-queue bot removed this pull request from the merge queue due to failed status checks Mar 11, 2024
@anyangml anyangml added this pull request to the merge queue Mar 11, 2024
Merged via the queue into deepmodeling:devel with commit 2ee8a3b Mar 11, 2024
48 checks passed
@anyangml anyangml deleted the feat/polar_stat branch March 11, 2024 04:47
@njzjz njzjz mentioned this pull request Apr 2, 2024
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4 participants