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fix: bump LAMMPS to stable_29Aug2024 #4088

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merged 3 commits into from
Sep 3, 2024

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@njzjz njzjz commented Aug 30, 2024

Summary by CodeRabbit

  • New Features

    • Updated installation instructions for the DeePMD-kit to reference the latest LAMMPS version stable_29Aug2024, ensuring compatibility and access to new features.
    • Introduced new member variables in the FixDPLR class to enhance functionality related to scalar and vector processing.
  • Bug Fixes

    • Upgraded LAMMPS version in various build and test scripts to the latest stable release, potentially resolving issues and improving performance.
  • Documentation

    • Revised installation documentation to reflect the changes in versioning and ensure users have the most accurate guidance for setup.

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coderabbitai bot commented Aug 30, 2024

Walkthrough

Walkthrough

The changes involve updating the installation instructions and configuration files to reflect the new version of LAMMPS, changing references from stable_2Aug2023_update3 to stable_29Aug2024. This includes modifications to download links, version specifications, and build scripts, ensuring that users are directed to the latest stable release of LAMMPS for compatibility with the DeePMD-kit. Additionally, new member variables were introduced in the FixDPLR class to enhance its functionality.

Changes

Files Change Summary
doc/install/install-lammps.md Updated installation instructions for LAMMPS, changing version references and related commands.
pyproject.toml Modified LAMMPS version from 2023.8.2.3.0 to 2024.8.29.0.0 and updated environment variable.
source/install/build_cc.sh Changed LAMMPS version string from stable_2Aug2023_update3 to stable_29Aug2024.
source/install/build_from_c.sh Updated version string for LAMMPS from stable_2Aug2023_update3 to stable_29Aug2024.
source/install/build_lammps.sh Changed download version for LAMMPS from stable_2Aug2023_update3 to stable_29Aug2024.
source/install/test_cc.sh Updated version string for LAMMPS from stable_2Aug2023_update3 to stable_29Aug2024.
source/install/test_cc_local.sh Changed LAMMPS version definition from stable_2Aug2023_update3 to stable_29Aug2024.
source/lmp/fix_dplr.cpp Introduced new member variables extscalar and extvector in the FixDPLR constructor.

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@github-actions github-actions bot added the Docs label Aug 30, 2024
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codecov bot commented Aug 30, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 83.01%. Comparing base (593c42b) to head (6f59eb2).
Report is 1 commits behind head on devel.

Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #4088      +/-   ##
==========================================
- Coverage   83.02%   83.01%   -0.01%     
==========================================
  Files         524      524              
  Lines       51638    51640       +2     
  Branches     3030     3032       +2     
==========================================
- Hits        42870    42869       -1     
- Misses       7822     7825       +3     
  Partials      946      946              

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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njzjz commented Sep 2, 2024

I set extscalar and extvector to 1. Wait for @Yi-FanLi to make a confirmation.

source/lmp/fix_dplr.cpp Show resolved Hide resolved
@wanghan-iapcm wanghan-iapcm added this pull request to the merge queue Sep 3, 2024
Merged via the queue into deepmodeling:devel with commit 3b85ee2 Sep 3, 2024
60 checks passed
mtaillefumier pushed a commit to mtaillefumier/deepmd-kit that referenced this pull request Sep 18, 2024
<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->
## Summary by CodeRabbit


- **New Features**
- Updated installation instructions for the DeePMD-kit to reference the
latest LAMMPS version `stable_29Aug2024`, ensuring compatibility and
access to new features.
- Introduced new member variables in the `FixDPLR` class to enhance
functionality related to scalar and vector processing.

- **Bug Fixes**
- Upgraded LAMMPS version in various build and test scripts to the
latest stable release, potentially resolving issues and improving
performance.

- **Documentation**
- Revised installation documentation to reflect the changes in
versioning and ensure users have the most accurate guidance for setup.

<!-- end of auto-generated comment: release notes by coderabbit.ai -->

---------

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