[r2] cherry-pick to fix workflows

[njzjz]

• fix:fix LAMMPS MPI tests with mpi4py 4.0.0 #4032
• ci: bump tensorflow/build image to 2.18 #4252
• build(deps): bump pypa/cibuildwheel from 2.19 to 2.20 #4045
• build(deps): bump pypa/cibuildwheel from 2.20 to 2.21 #4127
• ci: limit downloaded files in build_docker #4242
• fix: pin uv version to 0.2.18 #3946
• ci(deps): bump uv to 0.2.24 #3964

Summary by CodeRabbit

• New Features
  • Updated TensorFlow version to 2.18 for improved library compilation in the C library build process.
• Improvements
  • Enhanced build and deployment processes for Python wheels, including better artifact management and deployment conditions.
  • Streamlined potential energy evaluation in LAMMPS simulations to prevent conflicts in parallel execution.

[coderabbitai]

📝 Walkthrough

Walkthrough

The pull request includes modifications to several GitHub Actions workflow files to enhance the build and deployment processes. Key updates involve the conditional setting of runners based on repository ownership, the introduction of a new matrix entry for ARM64 builds, and an upgrade of the cibuildwheel version. Additionally, artifact management has been refined with specific patterns for downloads, and deployment conditions for the PyPI index have been adjusted. A new job, pass, has been added to evaluate the success of previous jobs.

Changes

File	Change Summary
.github/workflows/build_wheel.yml	- Updated determine-arm64-runner to conditionally set runners. - Added linux-aarch64 to build_wheels job matrix. - Modified uv installation command. - Upgraded cibuildwheel from v2.19 to v2.21. - Specified artifact download patterns in build_docker and build_pypi_index jobs. - Configured deploy_pypi_index to run on devel branch for deepmodeling owner. - Added pass job for evaluating previous job statuses.
.github/workflows/package_c.yml	- Updated tensorflow_build_version in build_c job from "2.15" to "2.18".
source/lmp/tests/run_mpi_pair_deepmd.py	- Moved potential energy evaluation inside a conditional block to ensure only the root process evaluates and saves it.

Possibly related PRs

• ci: bump TF to 2.18, PT to 2.5 #4228: The changes in this PR involve updating the TensorFlow version to 2.18, which may relate to the enhancements in the build process in the main PR that also involves dependency management and version updates.
• ci: bump tensorflow/build image to 2.18 #4252: This PR updates the TensorFlow build image to version 2.18, which aligns with the main PR's focus on refining the build process and managing dependencies effectively.

Suggested reviewers

• wanghan-iapcm

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[coderabbitai]

Actionable comments posted: 0

🧹 Outside diff range and nitpick comments (3)

source/lmp/tests/run_mpi_pair_deepmd.py (1)

58-60: Consider adding error handling for file operations.

While the current implementation works, it could benefit from more robust error handling for the file operations.

Consider wrapping the file operations in a try-except block:

if rank == 0:
-    pe = lammps.eval("pe")
-    arr = [pe]
-    np.savetxt(output, np.array(arr))
+    try:
+        pe = lammps.eval("pe")
+        arr = [pe]
+        np.savetxt(output, np.array(arr))
+    except (IOError, OSError) as e:
+        print(f"Error writing to file {output}: {e}")
+        MPI.COMM_WORLD.Abort(1)

.github/workflows/build_wheel.yml (2)

173-173: Consider optimizing artifact download pattern

While downloading all artifacts with cibw-* works, consider using a more specific pattern if not all artifacts are needed for the PyPI index. This could reduce storage usage and processing time.

Example pattern that excludes test artifacts:

-          pattern: cibw-*
+          pattern: "cibw-cp*-*"

---

Line range hint 205-211: Consider fine-tuning the pass job requirements

The pass job currently checks all jobs in needs, but some jobs (like build_docker and build_pypi_index) might be optional depending on the context. Consider:

1. Explicitly defining which jobs must succeed
2. Adding comments to explain the job dependencies

Example configuration:

- name: Decide whether the needed jobs succeeded or failed
  uses: re-actors/alls-green@release/v1
  with:
    jobs: ${{ toJSON(needs) }}
    # Add a comment explaining which jobs are required vs optional
    required: '["build_wheels", "build_sdist"]'

📜 Review details

Configuration used: CodeRabbit UI
Review profile: CHILL

📥 Commits

Reviewing files that changed from the base of the PR and between aef3532 and 7e1dfd3.

📒 Files selected for processing (3)

• .github/workflows/build_wheel.yml (4 hunks)
• .github/workflows/package_c.yml (1 hunks)
• source/lmp/tests/run_mpi_pair_deepmd.py (1 hunks)

🔇 Additional comments (6)

source/lmp/tests/run_mpi_pair_deepmd.py (1)

58-60: LGTM! Good MPI practice.

Moving the PE evaluation and file writing inside the rank 0 check is the correct approach. This prevents race conditions and improves efficiency by having only the root process handle I/O operations.

.github/workflows/package_c.yml (2)

Line range hint 1-72: Workflow structure looks good!

The workflow is well-structured with:

• Clear job dependencies
• Proper artifact handling with v4 actions
• Appropriate conditional releases
• Good error checking with the pass job

---

14-17: Verify TensorFlow version compatibility

The matrix configuration raises two concerns:

1. The jump from version 2.15 to 2.18 is significant. Could you verify if there are any breaking changes or if intermediate versions should be considered?
2. The second matrix entry still constrains TensorFlow to <2.15 which seems inconsistent with the upgrade to 2.18.

✅ Verification successful

Version upgrade to TensorFlow 2.18 is valid and compatible

Based on the verification results:

1. TensorFlow 2.18.0 is the latest stable version available on PyPI, making the upgrade valid.
2. The version jump from 2.15 to 2.18 follows the natural TensorFlow release progression (2.16 → 2.17 → 2.18).
3. The second matrix entry with TensorFlow 2.14 and constraint <2.15 is intentionally kept for backward compatibility support, as evidenced by similar patterns in the codebase where multiple TensorFlow versions are supported.

🏁 Scripts executed

The following scripts were executed for the analysis:

Script:

#!/bin/bash
# Description: Check TensorFlow versions and their compatibility

# Check available TensorFlow versions
curl -s https://pypi.org/pypi/tensorflow/json | jq -r '.releases | keys[]' | sort -V | tail -n 10

# Look for any breaking changes or version discussions in the repository
rg -i "tensorflow.*version|tensorflow.*compatibility" -g "!{*.so,*.pyc,*.log}"

# Check if there are any existing version constraints
rg -i "tensorflow.*[<>=].*2\.(1[5-8]|2[0-9])" -g "!{*.so,*.pyc,*.log}"

Length of output: 15873

.github/workflows/build_wheel.yml (3)

140-140: LGTM! Improved artifact filtering

The specific pattern for CUDA version artifacts improves the precision of artifact downloads and reduces unnecessary downloads.

---

80-80: Verify cibuildwheel v2.21 compatibility

The version upgrade from v2.19 to v2.21 looks good, but please verify:

1. No breaking changes in the changelog
2. Compatibility with the build configuration

#!/bin/bash
# Check cibuildwheel release notes for breaking changes
gh api repos/pypa/cibuildwheel/releases/tags/v2.21 --jq .body

---

69-69: Consider adding integrity verification for the uv installer

While using a specific version is good, downloading and executing scripts directly from the internet poses security risks. Consider:

1. Adding SHA256 checksum verification
2. Using GitHub's official package registry instead

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 81.51%. Comparing base (aef3532) to head (7e1dfd3).
Report is 7 commits behind head on r2.

Additional details and impacted files

@@            Coverage Diff             @@
##               r2    #4367      +/-   ##
==========================================
+ Coverage   78.04%   81.51%   +3.47%     
==========================================
  Files         342      342              
  Lines       33851    33882      +31     
  Branches     2876     2876              
==========================================
+ Hits        26418    27618    +1200     
+ Misses       6690     5381    -1309     
- Partials      743      883     +140     

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