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breaking: add energy bias to tab potential #2670

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merged 4 commits into from Jul 20, 2023

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@njzjz njzjz commented Jul 11, 2023

See #2662.

Forces and virials will be changed accordingly.
One can turn off the new behavior by setting srtab_add_bias to False.

@njzjz njzjz changed the title add energy bias to tab potential breaking: add energy bias to tab potential Jul 11, 2023
@njzjz njzjz marked this pull request as ready for review July 11, 2023 19:52
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codecov bot commented Jul 11, 2023

Codecov Report

Patch coverage: 100.00% and project coverage change: -0.19 ⚠️

Comparison is base (3a5f7cf) 78.36% compared to head (5d07059) 78.17%.

Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #2670      +/-   ##
==========================================
- Coverage   78.36%   78.17%   -0.19%     
==========================================
  Files         235      238       +3     
  Lines       24488    24859     +371     
  Branches     1469     1509      +40     
==========================================
+ Hits        19189    19434     +245     
- Misses       4909     5035     +126     
  Partials      390      390              
Impacted Files Coverage Δ
deepmd/fit/ener.py 89.80% <100.00%> (+1.13%) ⬆️
deepmd/model/ener.py 96.27% <100.00%> (+0.04%) ⬆️
deepmd/model/model.py 73.56% <100.00%> (-4.65%) ⬇️
deepmd/utils/argcheck.py 95.76% <100.00%> (+0.12%) ⬆️
source/api_cc/src/common.cc 79.18% <100.00%> (+0.38%) ⬆️

... and 18 files with indirect coverage changes

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@njzjz njzjz changed the title breaking: add energy bias to tab potential add energy bias to tab potential Jul 11, 2023
@njzjz njzjz marked this pull request as draft July 12, 2023 00:57
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz njzjz marked this pull request as ready for review July 12, 2023 01:11
@njzjz njzjz requested a review from wanghan-iapcm July 17, 2023 20:27
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njzjz commented Jul 17, 2023

@wanghan-iapcm any comments on this PR? Maybe we can discuss it outside the GitHub.

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@wanghan-iapcm any comments on this PR? Maybe we can discuss it outside the GitHub.

Sure !

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz njzjz changed the title add energy bias to tab potential breaking: add energy bias to tab potential Jul 20, 2023
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@wanghan-iapcm wanghan-iapcm enabled auto-merge (squash) July 20, 2023 07:13
@wanghan-iapcm wanghan-iapcm merged commit 0d2bc7a into deepmodeling:devel Jul 20, 2023
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