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feat: model devi C/C++ API without nlist #3647

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merged 10 commits into from
Apr 6, 2024
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@robinzyb robinzyb commented Apr 5, 2024

To solve this issue:
#3641

@github-actions github-actions bot added the C++ label Apr 5, 2024
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codecov bot commented Apr 5, 2024

Codecov Report

Attention: Patch coverage is 91.97531% with 26 lines in your changes are missing coverage. Please review.

Project coverage is 81.80%. Comparing base (073f559) to head (82374e5).

Files Patch % Lines
source/api_c/include/deepmd.hpp 86.04% 4 Missing and 8 partials ⚠️
source/api_c/src/c_api.cc 76.74% 5 Missing and 5 partials ⚠️
source/api_cc/src/DeepPot.cc 78.94% 2 Missing and 2 partials ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #3647      +/-   ##
==========================================
+ Coverage   81.72%   81.80%   +0.07%     
==========================================
  Files         503      503              
  Lines       46007    46331     +324     
  Branches     2891     2952      +61     
==========================================
+ Hits        37601    37899     +298     
- Misses       7528     7539      +11     
- Partials      878      893      +15     

☔ View full report in Codecov by Sentry.
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@github-actions github-actions bot added the C label Apr 5, 2024
@robinzyb robinzyb marked this pull request as ready for review April 5, 2024 21:31
@njzjz njzjz added this to the v2.2.10 milestone Apr 5, 2024
@njzjz njzjz linked an issue Apr 5, 2024 that may be closed by this pull request
njzjz added 2 commits April 5, 2024 23:29
Signed-off-by: Jinzhe Zeng <[email protected]>
Signed-off-by: Jinzhe Zeng <[email protected]>
@njzjz njzjz changed the title Draft a model devi without nlist feat: model devi C/C++ API without nlist Apr 6, 2024
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Looks good to me. I think you are expecting a new version, right?

@njzjz njzjz enabled auto-merge April 6, 2024 06:12
@njzjz njzjz added this pull request to the merge queue Apr 6, 2024
Merged via the queue into deepmodeling:devel with commit 181b631 Apr 6, 2024
48 checks passed
njzjz pushed a commit to njzjz/deepmd-kit that referenced this pull request Apr 6, 2024
To solve this issue:
deepmodeling#3641

---------

Signed-off-by: Jinzhe Zeng <[email protected]>
Co-authored-by: robinzyb <[email protected]>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Co-authored-by: Jinzhe Zeng <[email protected]>
(cherry picked from commit 181b631)
@njzjz njzjz mentioned this pull request Apr 6, 2024
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robinzyb commented Apr 6, 2024

Looks good to me. I think you are expecting a new version, right?

Many thanks. Recently I will refactor the dpmd api in cp2k. Move the dpmd section from the forcefield section to a new section under force_eval.

njzjz pushed a commit that referenced this pull request Apr 6, 2024
To solve this issue:
#3641

---------

Signed-off-by: Jinzhe Zeng <[email protected]>
Co-authored-by: robinzyb <[email protected]>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Co-authored-by: Jinzhe Zeng <[email protected]>
(cherry picked from commit 181b631)
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any c_api for model deviation compute without nlist?
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