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make pairwise_dprc model work with MPI #2818

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merged 15 commits into from Sep 15, 2023

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@njzjz njzjz commented Sep 14, 2023

  • make aparam accepts nall instead of nloc. A variable fitting_attr/aparam_nall (dtype=bool) controls the behavior.
    • enable this behavior for se_a_mask, by the way
  • fix the shape of atomic energy in the pairwise DPRc model, which is nloc instead of nall
  • set the minimal nloc to 1, as when nloc=0, many OPs (such as prod_force) throw floating-point exception
  • fix backward map when the shape of nloc is padded

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>
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>
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codecov bot commented Sep 14, 2023

Codecov Report

Patch coverage: 66.66% and project coverage change: -3.91% ⚠️

Comparison is base (445ec23) 79.40% compared to head (ca64d54) 75.49%.
Report is 6 commits behind head on devel.

Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #2818      +/-   ##
==========================================
- Coverage   79.40%   75.49%   -3.91%     
==========================================
  Files         244      242       -2     
  Lines       25909    24204    -1705     
  Branches     1533     1537       +4     
==========================================
- Hits        20573    18273    -2300     
- Misses       4939     5014      +75     
- Partials      397      917     +520     
Files Changed Coverage Δ
deepmd/entrypoints/freeze.py 59.17% <ø> (ø)
source/api_cc/include/common.h 100.00% <ø> (ø)
source/api_c/include/deepmd.hpp 84.29% <28.57%> (-1.52%) ⬇️
source/api_cc/src/common.cc 78.36% <55.55%> (-0.82%) ⬇️
source/op/pairwise.cc 84.61% <60.00%> (+83.82%) ⬆️
source/api_cc/src/DeepPot.cc 74.34% <66.66%> (-0.18%) ⬇️
deepmd/descriptor/se_a_mask.py 85.71% <100.00%> (+0.25%) ⬆️
deepmd/model/pairwise_dprc.py 96.49% <100.00%> (+0.09%) ⬆️
source/api_c/src/c_api.cc 81.20% <100.00%> (+0.38%) ⬆️
source/api_cc/include/DeepPot.h 96.29% <100.00%> (+1.05%) ⬆️
... and 1 more

... and 68 files with indirect coverage changes

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Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@github-actions github-actions bot added the Core label Sep 14, 2023
@wanghan-iapcm wanghan-iapcm merged commit 0d5737f into deepmodeling:devel Sep 15, 2023
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