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support mixed numbers of atoms with mixed_type#2345

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wanghan-iapcm merged 6 commits into
deepmodeling:develfrom
njzjz:virtual_types
Mar 2, 2023
Merged

support mixed numbers of atoms with mixed_type#2345
wanghan-iapcm merged 6 commits into
deepmodeling:develfrom
njzjz:virtual_types

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@njzjz

@njzjz njzjz commented Feb 25, 2023

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Support virtual atom types (-1) for se_atten. Thus, mixed numbers of atoms can be input for inference with mixed_type.

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 changed the title support mixed numbers of atoms with mixed_types support mixed numbers of atoms with mixed_type Feb 25, 2023
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codecov-commenter commented Feb 25, 2023

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Codecov Report

Base: 74.75% // Head: 74.80% // Increases project coverage by +0.04% 🎉

Coverage data is based on head (595c10d) compared to base (595bddf).
Patch coverage: 70.58% of modified lines in pull request are covered.

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Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #2345      +/-   ##
==========================================
+ Coverage   74.75%   74.80%   +0.04%     
==========================================
  Files         223      223              
  Lines       22265    22282      +17     
  Branches     1627     1618       -9     
==========================================
+ Hits        16645    16667      +22     
+ Misses       4567     4556      -11     
- Partials     1053     1059       +6     
Impacted Files Coverage Δ
source/lib/include/neighbor_list.h 100.00% <ø> (ø)
source/lib/src/fmt_nlist.cc 78.31% <0.00%> (-3.40%) ⬇️
source/op/prod_env_mat_multi_device.cc 93.09% <33.33%> (+0.03%) ⬆️
source/lib/src/prod_env_mat.cc 70.58% <75.00%> (-1.02%) ⬇️
deepmd/descriptor/se_atten.py 94.80% <100.00%> (+0.01%) ⬆️
deepmd/fit/ener.py 89.45% <100.00%> (+0.09%) ⬆️
source/op/quantize_nvnmd.cc 70.21% <0.00%> (ø)
source/lib/include/ComputeDescriptor.h 79.32% <0.00%> (ø)
deepmd/utils/data.py 93.72% <0.00%> (+0.10%) ⬆️
... and 2 more

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Comment thread source/lib/src/prod_env_mat.cc Outdated
Comment thread source/lib/src/prod_env_mat.cc Outdated
njzjz and others added 2 commits February 25, 2023 20:14
Co-authored-by: Han Wang <92130845+wanghan-iapcm@users.noreply.github.com>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@wanghan-iapcm wanghan-iapcm merged commit 48428a0 into deepmodeling:devel Mar 2, 2023
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4 participants