chore: bump LAMMPS to stable_22Jul2025 #4861
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Pull Request Overview
This PR updates the LAMMPS version from stable_29Aug2024_update1 to stable_22Jul2025 across the project's build scripts, documentation, and configuration files.
- Updates LAMMPS version string in all build scripts and CMake configurations
- Modifies Python package dependency to match the new LAMMPS version
- Updates documentation examples to reference the new version
Reviewed Changes
Copilot reviewed 8 out of 8 changed files in this pull request and generated no comments.
Show a summary per file
| File | Description |
|---|---|
| source/install/test_cc_local.sh | Updates LAMMPS_VERSION cmake parameter |
| source/install/test_cc.sh | Updates LAMMPS_VERSION in cmake command |
| source/install/build_lammps.sh | Updates LAMMPS_VERSION variable |
| source/install/build_from_c.sh | Updates LAMMPS_VERSION cmake parameter |
| source/install/build_cc.sh | Updates LAMMPS_VERSION cmake parameter |
| pyproject.toml | Updates lammps package version and build environment variables |
| doc/install/install-lammps.md | Updates documentation examples with new version strings |
| .devcontainer/build_cxx.sh | Updates LAMMPS_VERSION cmake parameter |
Comments suppressed due to low confidence (1)
pyproject.toml:111
- The LAMMPS version 2025.7.22.0.0 appears to be from a future date (July 22, 2025). This version likely does not exist yet and may cause dependency resolution failures.
"lammps~=2025.7.22.0.0",
📝 WalkthroughWalkthroughAll references to the LAMMPS version in build scripts, documentation, dependency specifications, and CMake plugin files were updated from Changes
Estimated code review effort🎯 3 (Moderate) | ⏱️ ~20 minutes Possibly related PRs
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♻️ Duplicate comments (5)
source/install/build_from_c.sh (1)
16-17: Same hard-coded version string as in test_cc_local.shSee earlier remark on centralising the value; the same refactor applies here.
source/install/build_cc.sh (1)
29-30: Same hard-coded version string as in test_cc_local.shSee earlier remark on centralising the value; the same refactor applies here.
source/install/test_cc.sh (1)
20-21: Same hard-coded version string as in test_cc_local.shSee earlier remark on centralising the value; the same refactor applies here.
.devcontainer/build_cxx.sh (1)
16-17: Same hard-coded version string as in test_cc_local.shSee earlier remark on centralising the value; the same refactor applies here.
pyproject.toml (1)
284-286: As above – duplicated valueSame duplication comment applies here.
🧹 Nitpick comments (4)
source/install/test_cc_local.sh (1)
31-32: Centralize the LAMMPS version string to avoid future drift
stable_22Jul2025is now hard-coded here as well as in several other scripts. The next version bump will require touching every occurrence again, which is error-prone.Consider driving the value from a single source (e.g. an environment variable or a small version file read by all build/test scripts):
- -D LAMMPS_VERSION=stable_22Jul2025 \ + -D LAMMPS_VERSION=${LAMMPS_VERSION:-stable_22Jul2025} \This keeps the default behaviour unchanged while allowing overrides and single-point updates.
source/install/build_lammps.sh (1)
16-18: Fix typo and consider centralising version definition
- Typo:
# download LAMMMPScontains three “M”s.- The hard-coded
LAMMPS_VERSION=stable_22Jul2025string is now duplicated across several build/test scripts. Using the already-exportedDP_LAMMPS_VERSIONenvironment variable (with a sane default fallback) would remove this duplication.-# download LAMMMPS -LAMMPS_VERSION=stable_22Jul2025 +# download LAMMPS +LAMMPS_VERSION=${DP_LAMMPS_VERSION:-stable_22Jul2025}pyproject.toml (1)
246-249: Avoid duplicatingDP_LAMMPS_VERSIONacross platforms
DP_LAMMPS_VERSIONis set for macOS and Linux but missing for Windows, and the value is repeated. A single top-level[tool.cibuildwheel.environment]block (or reuse of a default in the build scripts) would eliminate drift next time the version bumps.doc/install/install-lammps.md (1)
18-25: Use a variable placeholder to simplify future version bumpsThe version string now appears multiple times in the docs (
stable_22Jul2025). Replacing it with something like${LAMMPS_TAG}(explained once at the top) would make future updates less error-prone.
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🔇 Additional comments (2)
source/install/build_lammps.sh (1)
17-21: Verify the new archive actually exists before failing the buildA silent 404 from GitHub will leave an empty tarball and an opaque CMake failure later. Consider a pre-flight check:
curl -I -f https://github.com/lammps/lammps/archive/refs/tags/${LAMMPS_VERSION}.tar.gz \ || { echo "Unknown LAMMPS tag ${LAMMPS_VERSION}"; exit 1; }pyproject.toml (1)
110-113: Verified PyPI wheels exist forlammps~=2025.7.22.0.0File: pyproject.toml (lines 110–113)
Snippet:
lmp = [ "lammps~=2025.7.22.0.0", ] ipi = [PyPI publishes wheels for version 2025.7.22.0.0 on all major platforms:
- macOS: arm64, x86_64
- Linux (manylinux2014): aarch64, x86_64
- Windows: amd64
No further action required—installation with this specifier will succeed.
for more information, see https://pre-commit.ci
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Actionable comments posted: 1
♻️ Duplicate comments (1)
source/lmp/plugin/CMakeLists.txt (1)
74-82: Fix month length check logic (duplicate issue).This has the same critical issue as in
builtin.cmake. The month length check is performed on the numeric month value, but should check if the numeric value is less than 10.- string(LENGTH ${month} month_length) if(day_length EQUAL 1) set(day "0${day}") endif() - if(month_length EQUAL 1) + if(month LESS 10) set(month "0${month}") endif()
🧹 Nitpick comments (2)
source/lmp/builtin.cmake (1)
11-51: Consider adding error handling for malformed version strings.The function assumes the version header follows the exact format
#define LAMMPS_VERSION "day month year". Consider adding validation to handle cases where the format is unexpected or the month abbreviation is not found in the MONTHS list.+ # Validate that we found the version line + if(NOT line) + message(FATAL_ERROR "Could not find LAMMPS_VERSION in ${version_header}") + endif() + string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z]+) ([0-9]+)\"" "\\3" year "${line}") string(STRIP ${day} day) string(STRIP ${month} month) string(STRIP ${year} year) list(FIND MONTHS "${month}" month) + if(month EQUAL -1) + message(FATAL_ERROR "Unknown month abbreviation: ${month}") + endif()source/lmp/plugin/CMakeLists.txt (1)
46-86: Consider extracting the duplicated function to a shared module.The
_get_lammps_versionfunction is duplicated betweenbuiltin.cmakeandplugin/CMakeLists.txt. Consider extracting this function to a shared CMake module to avoid code duplication and maintain consistency.Create a shared file like
cmake/LAMMPSVersionUtils.cmake:function(_get_lammps_version version_header variable) # Implementation here endfunction()Then include it in both files:
+ include(${CMAKE_CURRENT_LIST_DIR}/../../cmake/LAMMPSVersionUtils.cmake) - function(_get_lammps_version version_header variable) - # ... entire function implementation - endfunction()
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Signed-off-by: Jinzhe Zeng <jinzhe.zeng@ustc.edu.cn>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@ustc.edu.cn>
…epmd-kit into lammps-stable_22Jul2025
This reverts commit 6a68f9d.
This reverts commit db0048e.
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@ustc.edu.cn>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@ustc.edu.cn>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@ustc.edu.cn>
This reverts commit 7cd3e7d.
This reverts commit 6797908.
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🔇 Additional comments (18)
source/lmp/tests/test_lammps_dpa_pt_nopbc.py (2)
331-331: LGTM - Consistent indexing with expected data arrays.The change properly limits atom ID extraction to 6 atoms, which aligns with the expected data arrays (
expected_ae,expected_f,expected_v) that are all sized for 6 atoms.
382-382: LGTM - Consistent indexing with expected data arrays.The change properly limits atom ID extraction to 6 atoms, which aligns with the expected data arrays used in this test function.
source/lmp/tests/test_lammps_dpa_pt.py (2)
333-333: LGTM - Consistent indexing with expected data arrays.The change properly limits atom ID extraction to 6 atoms, which aligns with the expected data arrays (
expected_ae,expected_f,expected_v) that are all sized for 6 atoms.
384-384: LGTM - Consistent indexing with expected data arrays.The change properly limits atom ID extraction to 6 atoms, maintaining consistency with the expected data arrays used in assertions.
source/lmp/tests/test_lammps_dpa_jax.py (2)
337-337: LGTM - Consistent indexing with expected data arrays.The change properly limits atom ID extraction to 6 atoms, which aligns with the expected data arrays (
expected_ae,expected_f,expected_v) that are all sized for 6 atoms.
388-388: LGTM - Consistent indexing with expected data arrays.The change maintains consistency between the index map size and expected data arrays used in virial assertions.
source/lmp/tests/test_lammps_dpa_sel_pt.py (2)
336-336: Good improvement to test robustness.Restricting the atom ID extraction to the first six atoms before zero-based indexing ensures consistent behavior with the expected virial data array which is shaped for 6 atoms. This prevents potential indexing errors if the simulation contains more atoms than expected.
387-387: Consistent improvement for virial testing.Same beneficial change as in
test_pair_deepmd_virial- limiting atom ID extraction to the first six atoms for consistent indexing with the expected data arrays.source/lmp/tests/test_lammps_jax.py (2)
335-335: Consistent test improvement across files.This change aligns with the same improvement made in other test files, restricting atom ID extraction to the first six atoms to match the expected virial data array dimensions.
386-386: Same beneficial indexing improvement.Identical change to the one in
test_pair_deepmd_virial, ensuring consistent atom indexing behavior across virial test functions.source/lmp/tests/test_lammps_3types.py (2)
323-323: Intentional restriction to first six atoms.This change limits virial testing to the first six atoms, even though this test setup has 7 atoms. This appears intentional, likely because the 7th atom in the expected arrays often contains zeros, suggesting it may have special properties or be a placeholder.
374-374: Consistent with previous change in this file.Same intentional restriction to the first six atoms for virial calculations, maintaining consistency with the
test_pair_deepmd_virialfunction in this file.source/lmp/tests/test_lammps_pd.py (2)
336-336: Standard test robustness improvement.Consistent with changes in other test files, this restricts atom ID extraction to the first six atoms to match the expected data array dimensions and prevent potential indexing issues.
387-387: Consistent virial test improvement.Same beneficial change as in
test_pair_deepmd_virial, ensuring uniform atom indexing behavior across all virial calculation tests.source/lmp/tests/test_deeptensor.py (1)
145-145: Same indexing improvement for tensor calculations.This change applies the same beneficial pattern to tensor calculations, restricting atom ID extraction to the first six atoms to match the expected tensor data array size and ensure robust test behavior.
source/lmp/tests/test_lammps_pt.py (2)
333-333: LGTM: Explicit atom indexing improves test reliability.The addition of
[:6]slice before zero-based indexing makes the test more explicit about using only the first 6 atoms, which aligns with the test data setup (6-atom coordinate array and expected arrays dimensioned for 6 atoms).
384-384: LGTM: Consistent atom indexing with other test functions.This change mirrors the modification in
test_pair_deepmd_virial(line 333), ensuring consistent indexing behavior across the test suite.source/lmp/tests/test_lammps_faparam.py (1)
216-216: LGTM: Explicit atom indexing aligns with test expectations.The
[:6]slice ensures the test uses only the first 6 atoms for indexing, which matches the expected arrays that are dimensioned for exactly 6 atoms. This change is consistent with similar modifications across the test suite.
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backend/find_pytorch.py (1)
127-131: Consider using a ternary operator for more concise code.The conditional logic for adding MPI requirements is correct and aligns well with the coordinated MPI dependency handling across the build system. However, the code can be made more concise.
Apply this diff to use a ternary operator as suggested by the static analysis tool:
- if os.environ.get("CIBUILDWHEEL", "0") == "1": - # PyTorch OP library is built against mpich - mpi_requirement = ["mpich"] - else: - mpi_requirement = [] + # PyTorch OP library is built against mpich + mpi_requirement = ["mpich"] if os.environ.get("CIBUILDWHEEL", "0") == "1" else []
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127-131: Use ternary operator mpi_requirement = ["mpich"] if os.environ.get("CIBUILDWHEEL", "0") == "1" else [] instead of if-else-block
(SIM108)
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🔇 Additional comments (1)
backend/find_pytorch.py (1)
142-143: LGTM! Clean integration of conditional MPI requirement.The use of the unpacking operator to conditionally include the MPI requirement in the torch requirements list is well-implemented. This approach maintains the existing requirement structure while seamlessly adding the MPI dependency when building wheels.
<!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit * **Chores** * Updated all scripts, configuration files, and documentation to use the latest LAMMPS stable release version (stable_22Jul2025) for building and installing DeePMD-kit. * Adjusted dependency specifications and environment variables to reflect the new LAMMPS version. * Revised installation instructions to reference the updated LAMMPS source archive and directory names. * Replaced external LAMMPS version extraction with a custom implementation for improved version parsing. * Removed obsolete environment variable settings related to C++ ABI configuration. * Updated build dependencies to conditionally include the MPI package based on the build environment. * Enhanced environment setup to properly handle CUDA and MPI library paths across platforms during build and runtime. * Improved library loading to explicitly load MPI libraries when building with cibuildwheel. * Clarified installation documentation to indicate automatic MPICH installation without manual MPI setup. * Added conditional interface to manage LAMMPS OP library directory retrieval based on configuration. * **Tests** * Modified tests to restrict atom ID indexing to the subset of atoms matching coordinate array lengths for consistency in validation. <!-- end of auto-generated comment: release notes by coderabbit.ai --> --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@ustc.edu.cn> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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