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support numerical precision and env_mat#3114

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wanghan-iapcm merged 7 commits intodeepmodeling:develfrom
wanghan-iapcm:mdfmt-envmat
Jan 9, 2024
Merged

support numerical precision and env_mat#3114
wanghan-iapcm merged 7 commits intodeepmodeling:develfrom
wanghan-iapcm:mdfmt-envmat

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@wanghan-iapcm
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  • change of numerical precision is supported
  • environment matrix is supported.

@wanghan-iapcm wanghan-iapcm requested a review from njzjz January 8, 2024 08:11
@github-actions github-actions Bot added the Python label Jan 8, 2024
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codecov Bot commented Jan 8, 2024

Codecov Report

Attention: 5 lines in your changes are missing coverage. Please review.

Comparison is base (f181a30) 75.90% compared to head (9a21db9) 75.95%.

Files Patch % Lines
deepmd_utils/model_format/network.py 80.00% 4 Missing ⚠️
deepmd_utils/model_format/common.py 85.71% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #3114      +/-   ##
==========================================
+ Coverage   75.90%   75.95%   +0.05%     
==========================================
  Files         248      250       +2     
  Lines       25141    25211      +70     
  Branches     1598     1598              
==========================================
+ Hits        19084    19150      +66     
- Misses       5118     5122       +4     
  Partials      939      939              

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Comment thread deepmd_utils/model_format/network.py Outdated
Comment thread deepmd_utils/model_format/network.py Outdated
@wanghan-iapcm wanghan-iapcm requested a review from njzjz January 8, 2024 15:03
@njzjz
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njzjz commented Jan 9, 2024

I still have a question. Do we want to support env_mat_r in the future? The current env_mat is actually env_mat_a.

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I still have a question. Do we want to support env_mat_r in the future? The current env_mat is actually env_mat_a.

To compute env_mat_r, we can cut the first column of env_mat_a out. The overhead of the extra three columns looks marginal.

@wanghan-iapcm wanghan-iapcm merged commit d1c0074 into deepmodeling:devel Jan 9, 2024
@wanghan-iapcm wanghan-iapcm deleted the mdfmt-envmat branch January 9, 2024 00:40
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