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lmp: support unit real #2775

Merged
merged 16 commits into from
Sep 2, 2023
Merged

lmp: support unit real #2775

merged 16 commits into from
Sep 2, 2023

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njzjz
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@njzjz njzjz commented Sep 1, 2023

Fix #1262.

njzjz added 11 commits July 13, 2023 18:14
@njzjz
lmp: support unit real
3005664
@njzjz
fix typo
5162233 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz
Update test_lammps.py
b1f131a 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz
fix scale
a9bb26b 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz
Merge branch 'devel' into lmp-different-unit
514bead 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz
merge; fix timestep
2befd23 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz
do not declare
4d78282 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz
== -> =
b2828da 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz
fix typo
faf8d4b 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz
fix typo
eff7679 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz
nktv2p_real
bf4c692 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz njzjz requested a review from wanghan-iapcm September 1, 2023 01:40
@github-actions github-actions bot added the LAMMPS label Sep 1, 2023
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codecov bot commented Sep 1, 2023 •
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Codecov Report

Patch coverage: 87.50% and no project coverage change.

Comparison is base (835d6e5) 78.75% compared to head (8a4222e) 78.76%.
Report is 2 commits behind head on devel.

Additional details and impacted files 
@@           Coverage Diff           @@
##            devel    #2775   +/-   ##
=======================================
  Coverage   78.75%   78.76%           
=======================================
  Files         242      242           
  Lines       25641    25653   +12     
  Branches     1517     1518    +1     
=======================================
+ Hits        20193    20205   +12     
  Misses       5058     5058           
  Partials      390      390
Files Changed Coverage Δ
source/lmp/pair_deepmd.cpp 54.06% <87.50%> (+0.66%) ⬆️

☔ View full report in Codecov by Sentry.
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wanghan-iapcm
wanghan-iapcm requested changes Sep 1, 2023
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The output of model deviations are also needed to be converted.

source/lmp/pair_deepmd.cpp Outdated Show resolved Hide resolved
source/lmp/pair_deepmd.cpp Outdated Show resolved Hide resolved
@njzjz njzjz requested a review from wanghan-iapcm September 1, 2023 05:59
@wanghan-iapcm wanghan-iapcm merged commit 94fa534 into deepmodeling:devel Sep 2, 2023
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