chore(deps): bump LAMMPS to stable_22Jul2025_update1 #4955
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## devel #4955 +/- ##
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📝 WalkthroughWalkthroughBumps LAMMPS version references from stable_22Jul2025 to stable_22Jul2025_update1 across build scripts, docs, and pyproject.toml, plus updates the Python dependency pin for lammps. No other logic, flow, or API changes. Changes
Estimated code review effort🎯 2 (Simple) | ⏱️ ~10 minutes Possibly related PRs
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Actionable comments posted: 0
🧹 Nitpick comments (6)
source/install/build_from_c.sh (1)
16-16: Bump is correct; quote vars on this long CMake line and reuse a central version varQuoting prevents surprises if paths contain spaces; centralizing the version reduces future edits.
-cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DDEEPMD_C_ROOT=${DEEPMD_C_ROOT} -DLAMMPS_VERSION=stable_22Jul2025_update1 .. +cmake -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" -DDEEPMD_C_ROOT="${DEEPMD_C_ROOT}" -DLAMMPS_VERSION="${LAMMPS_VERSION}" ..Add near the top (outside this hunk):
LAMMPS_VERSION="${LAMMPS_VERSION:-${DP_LAMMPS_VERSION:-stable_22Jul2025_update1}}".devcontainer/build_cxx.sh (1)
16-16: Container build update looks good; align with env-driven versionConsistent with other scripts; recommend using the same env-based variable for maintainability.
- -D LAMMPS_VERSION=stable_22Jul2025_update1 \ + -D LAMMPS_VERSION=${LAMMPS_VERSION} \Add near the top (outside this hunk):
LAMMPS_VERSION="${LAMMPS_VERSION:-${DP_LAMMPS_VERSION:-stable_22Jul2025_update1}}"source/install/test_cc_local.sh (1)
31-31: Test config bump is fine; reuse the shared LAMMPS_VERSION variableKeeps CI/local tests in sync with build scripts.
- -D LAMMPS_VERSION=stable_22Jul2025_update1 \ + -D LAMMPS_VERSION=${LAMMPS_VERSION} \Add near the top (outside this hunk):
LAMMPS_VERSION="${LAMMPS_VERSION:-${DP_LAMMPS_VERSION:-stable_22Jul2025_update1}}"source/install/test_cc.sh (1)
20-20: Bump looks correct; minor improvement to centralize versionSame suggestion as other scripts to avoid drift.
-cmake -DINSTALL_TENSORFLOW=TRUE -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DTENSORFLOW_ROOT=${INSTALL_PREFIX} -DBUILD_TESTING:BOOL=TRUE -DLAMMPS_VERSION=stable_22Jul2025_update1 ${CUDA_ARGS} .. +cmake -DINSTALL_TENSORFLOW=TRUE -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" -DTENSORFLOW_ROOT="${INSTALL_PREFIX}" -DBUILD_TESTING:BOOL=TRUE -DLAMMPS_VERSION="${LAMMPS_VERSION}" ${CUDA_ARGS} ..Add near the top (outside this hunk):
LAMMPS_VERSION="${LAMMPS_VERSION:-${DP_LAMMPS_VERSION:-stable_22Jul2025_update1}}"pyproject.toml (1)
245-251: Env bump LGTM; consider centralizing the version.DP_LAMMPS_VERSION="stable_22Jul2025_update1" is consistent. To prevent drift across OSes, consider a single top-level setting (e.g., a [tool.deepmd] table or CI env matrix) consumed by all jobs and scripts.
source/install/build_lammps.sh (1)
17-21: Make version overridable and harden download.Allow overriding LAMMPS_VERSION via env and fail fast on HTTP errors.
-LAMMPS_VERSION=stable_22Jul2025_update1 +LAMMPS_VERSION=${LAMMPS_VERSION:-stable_22Jul2025_update1} if [ ! -d "lammps-${LAMMPS_VERSION}" ]; then - curl -L -o lammps.tar.gz https://github.com/lammps/lammps/archive/refs/tags/${LAMMPS_VERSION}.tar.gz - tar vxzf lammps.tar.gz + curl -fSL -o lammps.tar.gz "https://github.com/lammps/lammps/archive/refs/tags/${LAMMPS_VERSION}.tar.gz" + tar xzf lammps.tar.gz fi
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📒 Files selected for processing (8)
.devcontainer/build_cxx.sh(1 hunks)doc/install/install-lammps.md(4 hunks)pyproject.toml(3 hunks)source/install/build_cc.sh(1 hunks)source/install/build_from_c.sh(1 hunks)source/install/build_lammps.sh(1 hunks)source/install/test_cc.sh(1 hunks)source/install/test_cc_local.sh(1 hunks)
🔇 Additional comments (4)
source/install/build_cc.sh (1)
29-29: LGTM; version bump and pins verified
No leftoverstable_22Jul2025tags were found, and bothDP_LAMMPS_VERSIONandlammps[mpi]pins in pyproject.toml are correctly updated. Optional: centralizeLAMMPS_VERSIONin an environment variable and reuse it across install scripts to avoid future drift.pyproject.toml (2)
111-112: Approve version bump
lammps[mpi] v2025.7.22.1.0 is published on PyPI with 6 artifacts; safe to merge.
281-289: Linux env bump LGTM; no stale references remain. CI will install the pinned LAMMPS wheel for test-extras "lmp"; cache layers are clean.doc/install/install-lammps.md (1)
20-25: Verified complete version update; no residual tags. Docs now consistently referencestable_22Jul2025_update1. Optionally add a Sphinx|LAMMPS_VERSION|substitution for future updates.
wanghan-iapcm
approved these changes
Sep 5, 2025
github-merge-queue bot
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Nov 18, 2025
Updates LAMMPS version reference from `stable_22Jul2025_update1` to
`stable_22Jul2025_update2` across build scripts, documentation, and
Python package configuration.
### Changes
- Build configuration scripts: `.devcontainer/build_cxx.sh`,
`source/install/{build_cc.sh, build_from_c.sh, build_lammps.sh,
test_cc.sh, test_cc_local.sh}`
- Installation documentation: `doc/install/install-lammps.md`
- Python package configuration: `pyproject.toml` (updated `lammps[mpi]`
dependency to `~=2025.7.22.2.0` and CI environment variables for macOS
and Linux)
All references to the LAMMPS version tag have been updated consistently
across the repository, following the pattern from commit
0fe38c8.
- Fixes #5051
<!-- START COPILOT CODING AGENT SUFFIX -->
<details>
<summary>Original prompt</summary>
>
> ----
>
> *This section details on the original issue you should resolve*
>
> <issue_title>Bump LAMMPS version to
stable_22Jul2025_update2</issue_title>
> <issue_description>### Summary
>
> Bump LAMMPS version to stable_22Jul2025_update2.
>
> ### Detailed Description
>
> Follow the style of #4955
(0fe38c8).
>
> ### Further Information, Files, and Links
>
> _No response_</issue_description>
>
> ## Comments on the Issue (you are @copilot in this section)
>
> <comments>
> </comments>
>
</details>
- Fixes #5051
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Co-authored-by: copilot-swe-agent[bot] <198982749+Copilot@users.noreply.github.com>
Co-authored-by: njzjz <9496702+njzjz@users.noreply.github.com>
ChiahsinChu
pushed a commit
to ChiahsinChu/deepmd-kit
that referenced
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Dec 17, 2025
<!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit - Documentation - Updated installation guide to reference LAMMPS stable_22Jul2025_update1 in all commands, paths, and environment variables. - Chores - Bumped LAMMPS version to stable_22Jul2025_update1 across build and test workflows. - Updated CI environment variables to use the new LAMMPS version. - Refreshed Python dependency pin for LAMMPS (mpi) to 2025.7.22.1.0. - Tests - Aligned test configurations to target LAMMPS stable_22Jul2025_update1. <!-- end of auto-generated comment: release notes by coderabbit.ai -->
ChiahsinChu
pushed a commit
to ChiahsinChu/deepmd-kit
that referenced
this pull request
Dec 17, 2025
…5052) Updates LAMMPS version reference from `stable_22Jul2025_update1` to `stable_22Jul2025_update2` across build scripts, documentation, and Python package configuration. ### Changes - Build configuration scripts: `.devcontainer/build_cxx.sh`, `source/install/{build_cc.sh, build_from_c.sh, build_lammps.sh, test_cc.sh, test_cc_local.sh}` - Installation documentation: `doc/install/install-lammps.md` - Python package configuration: `pyproject.toml` (updated `lammps[mpi]` dependency to `~=2025.7.22.2.0` and CI environment variables for macOS and Linux) All references to the LAMMPS version tag have been updated consistently across the repository, following the pattern from commit 0fe38c8. - Fixes deepmodeling#5051 <!-- START COPILOT CODING AGENT SUFFIX --> <details> <summary>Original prompt</summary> > > ---- > > *This section details on the original issue you should resolve* > > <issue_title>Bump LAMMPS version to stable_22Jul2025_update2</issue_title> > <issue_description>### Summary > > Bump LAMMPS version to stable_22Jul2025_update2. > > ### Detailed Description > > Follow the style of deepmodeling#4955 (0fe38c8). > > ### Further Information, Files, and Links > > _No response_</issue_description> > > ## Comments on the Issue (you are @copilot in this section) > > <comments> > </comments> > </details> - Fixes deepmodeling#5051 <!-- START COPILOT CODING AGENT TIPS --> --- 💡 You can make Copilot smarter by setting up custom instructions, customizing its development environment and configuring Model Context Protocol (MCP) servers. Learn more [Copilot coding agent tips](https://gh.io/copilot-coding-agent-tips) in the docs. --------- Co-authored-by: copilot-swe-agent[bot] <198982749+Copilot@users.noreply.github.com> Co-authored-by: njzjz <9496702+njzjz@users.noreply.github.com>
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Summary by CodeRabbit
Documentation
Chores
Tests