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add unittests for LAMMPS pair deepmd#1977

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wanghan-iapcm merged 19 commits into
deepmodeling:develfrom
njzjz:test_lammps
Oct 11, 2022
Merged

add unittests for LAMMPS pair deepmd#1977
wanghan-iapcm merged 19 commits into
deepmodeling:develfrom
njzjz:test_lammps

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@njzjz

@njzjz njzjz commented Oct 8, 2022

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Codecov Report

Base: 75.71% // Head: 73.56% // Decreases project coverage by -2.14% ⚠️

Coverage data is based on head (3dbe7e3) compared to base (6733a06).
Patch coverage: 100.00% of modified lines in pull request are covered.

Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #1977      +/-   ##
==========================================
- Coverage   75.71%   73.56%   -2.15%     
==========================================
  Files         191      198       +7     
  Lines       18695    19915    +1220     
  Branches      854      854              
==========================================
+ Hits        14154    14651     +497     
- Misses       4153     4876     +723     
  Partials      388      388              
Impacted Files Coverage Δ
deepmd/entrypoints/main.py 90.83% <ø> (+3.33%) ⬆️
deepmd/entrypoints/convert.py 60.00% <100.00%> (+44.61%) ⬆️
source/op/prod_force_grad_multi_device.cc 90.51% <0.00%> (-6.37%) ⬇️
source/op/prod_virial_grad_multi_device.cc 91.50% <0.00%> (-5.72%) ⬇️
source/op/soft_min_force_grad.cc 93.93% <0.00%> (-4.48%) ⬇️
source/op/soft_min_virial_grad.cc 94.59% <0.00%> (-4.00%) ⬇️
source/op/prod_force_grad.cc 77.47% <0.00%> (-2.90%) ⬇️
source/op/prod_virial_grad.cc 79.33% <0.00%> (-2.72%) ⬇️
source/lib/include/SimulationRegion.h 25.00% <0.00%> (-2.28%) ⬇️
source/api_cc/src/common.cc 85.46% <0.00%> (-0.99%) ⬇️
... and 15 more

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njzjz added 14 commits October 7, 2022 20:49
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz njzjz marked this pull request as ready for review October 8, 2022 05:35
@njzjz njzjz requested a review from wanghan-iapcm October 8, 2022 05:35
@njzjz

njzjz commented Oct 8, 2022

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This PR is ok. More tests can be added in the coming PRs.

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@njzjz njzjz changed the title add LAMMPS unittest add LAMMPS unittests Oct 8, 2022
Comment thread source/lmp/tests/test_lammps.py Outdated
Comment thread source/lmp/tests/test_lammps.py
@njzjz njzjz requested a review from wanghan-iapcm October 8, 2022 07:59
Comment thread source/lmp/tests/test_lammps.py Outdated
@njzjz njzjz requested a review from wanghan-iapcm October 10, 2022 01:00
@njzjz njzjz changed the title add LAMMPS unittests add LAMMPS pair deepmd unittests Oct 10, 2022
@njzjz njzjz changed the title add LAMMPS pair deepmd unittests add unittests for LAMMPS pair deepmd Oct 10, 2022
@wanghan-iapcm wanghan-iapcm merged commit 0f4dc3c into deepmodeling:devel Oct 11, 2022
mingzhong15 pushed a commit to mingzhong15/deepmd-kit that referenced this pull request Jan 15, 2023
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Co-authored-by: Han Wang <92130845+wanghan-iapcm@users.noreply.github.com>
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3 participants