Update executorlib to 1.6.0

[jan-janssen]

Summary by CodeRabbit

• Chores
  • Updated several environment dependencies, including upgrading executorlib to version 1.6.0, numpy to 2.3.1, and mpi4py to 4.1.0.
  • Specified that the lammps package must be built with MPI support using OpenMPI.
  • No changes to application features or user-facing functionality.

[coderabbitai]

Walkthrough

This update raises the version of the executorlib dependency across multiple environment configuration files and the project’s pyproject.toml, with some additional version bumps for numpy and mpi4py in the Binder environment. No code or public API changes are included.

Changes

File(s)	Change Summary
.ci_support/environment-mpich.yml, .ci_support/environment-openmpi.yml, pyproject.toml	Updated executorlib version from 1.5.3 to 1.6.0
binder/environment.yml	Updated numpy (2.0.2 → 2.3.1), mpi4py (4.0.1 → 4.1.0), executorlib (0.0.4 → 1.6.0), and added build constraint to lammps

Possibly related PRs

• Bump executorlib from 0.0.1 to 0.0.2 #246: Updates the executorlib dependency version in the same files, showing a similar maintenance focus but for a different version increment.

Suggested labels

dependencies

Poem

A hop and a skip, dependencies grow,
Executorlib’s numbers now higher they go!
Numpy and friends, with versions anew,
The rabbit ensures the environment’s true.
With every small change, the garden’s in sync—
🐇 Cheers to the code, in harmony’s pink!

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[coderabbitai]

Actionable comments posted: 0

🧹 Nitpick comments (1)

pyproject.toml (1)

26-30: Pin build-time requirement or loosen runtime pin for executorlib.

Runtime dependency is now executorlib==1.6.0, but [build-system].requires still lists an unpinned executorlib.
If the project actually needs executorlib during build, mismatched versions could slip in when 1.7+ appears.

Options:

-requires = ["mpi4py", "numpy", "executorlib", "setuptools", "versioneer[toml]==0.29"] +requires = ["mpi4py", "numpy", "executorlib==1.6.0", "setuptools", "versioneer[toml]==0.29"]

—or—relax the runtime spec to executorlib>=1.6,<2 for a single source of truth.

Please verify the intended constraint strategy.

📜 Review details

Configuration used: CodeRabbit UI
Review profile: CHILL
Plan: Pro

📥 Commits

Reviewing files that changed from the base of the PR and between fc18899 and e39a4cc.

📒 Files selected for processing (4)

• .ci_support/environment-mpich.yml (1 hunks)
• .ci_support/environment-openmpi.yml (1 hunks)
• binder/environment.yml (1 hunks)
• pyproject.toml (1 hunks)

🔇 Additional comments (3)

.ci_support/environment-mpich.yml (1)

9-9: Version bump looks consistent – no further action needed.

executorlib is now aligned with the other environment files and pyproject.toml.
No breaking changes expected.

.ci_support/environment-openmpi.yml (1)

9-9: Dependency pin aligned across configs – LGTM.

executorlib =1.6.0 matches the MPICH config and project metadata, ensuring consistency.

binder/environment.yml (1)

4-8: Double-check availability of pinned versions in the Binder image.

• numpy =2.3.1 and lammps =2024.08.29=*_mpi_openmpi_* are very new; wheels/conda builds may not yet be published on conda-forge at Binder build time.
• openmpi is unpinned here while other CI envs pin openmpi =5.0.8. Mixed MPI stacks can break runtime compatibility.

Consider:

- openmpi + openmpi =5.0.8

and verify that all pinned versions exist on conda-forge.

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 81.02%. Comparing base (79e1ea5) to head (e39a4cc).
Report is 5 commits behind head on main.

Additional details and impacted files

@@ Coverage Diff @@ ## main #342 +/- ## ======================================= Coverage 81.02% 81.02% ======================================= Files 5 5 Lines 548 548 ======================================= Hits 444 444 Misses 104 104 

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