in model_devi, assumes nopbc if box is set to None#1704
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wanghan-iapcm merged 5 commits intodeepmodeling:develfrom May 25, 2022
Merged
in model_devi, assumes nopbc if box is set to None#1704wanghan-iapcm merged 5 commits intodeepmodeling:develfrom
wanghan-iapcm merged 5 commits intodeepmodeling:develfrom
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Codecov Report
@@ Coverage Diff @@
## devel #1704 +/- ##
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- Coverage 76.15% 64.28% -11.87%
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Files 94 5 -89
Lines 7850 14 -7836
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- Hits 5978 9 -5969
+ Misses 1872 5 -1867 Continue to review full report at Codecov.
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njzjz
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May 13, 2022
Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
njzjz
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May 14, 2022
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This line still uses old parameter:
deepmd-kit/deepmd/infer/model_devi.py
Line 212 in 9ccff11
njzjz
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May 14, 2022
mingzhong15
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Jan 15, 2023
* in model_devi, assumes nopbc if box is set to None * fix UT * Update deepmd/infer/model_devi.py Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> * fix make_model_devi Co-authored-by: Han Wang <wang_han@iapcm.ac.cn> Co-authored-by: Han Wang <amcadmus@gmail.com> Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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The doc string says
but it is not implemented as that.
Fix the issue makes the behavior of model_devi the same as
DeepPot.eval