Update pyiron_lammps to 0.5.1

[jan-janssen]

Summary by CodeRabbit

• Chores
  • Updated pyiron_lammps dependency to version 0.5.1 across all supported environments and configurations.

_{✏️ Tip: You can customize this high-level summary in your review settings.}

[coderabbitai]

Walkthrough

Bump pyiron_lammps dependency from 0.5.0 to 0.5.1 across CI environment configurations, binder setup, and project manifest files with no code or control-flow changes.

Changes

Cohort / File(s)	Summary
Dependency version bump .ci_support/environment-docs.yml, .ci_support/environment-lammps.yml, .ci_support/environment-notebooks.yml, binder/environment.yml, pyproject.toml	Updated pyiron_lammps from 0.5.0 to 0.5.1 in all environment YAML files and both lammps and lammps_phonons optional dependency groups in pyproject.toml

Estimated code review effort

🎯 1 (Trivial) | ⏱️ ~2 minutes

No special attention needed; changes are straightforward version pin updates with no logic, control flow, or functional impact.

Possibly related PRs

• Update LAMMPS to 2024.08.29 #491: Similar pyiron_lammps dependency version bumps in environment and project configuration files
• Update pyiron_lammps to 0.4.2 #475: Identical change pattern—bumping pyiron_lammps across the same set of environment YAMLs and optional dependencies

Suggested labels

dependencies

Poem

🐰 A whisker-twitch update, so neat,
Version numbers dance to the beat,
Point-one to point-one, the deps align,
LAMMPS workflows now more fine,
PyIron hops forward, all is well! ✨

Pre-merge checks and finishing touches

✅ Passed checks (3 passed)

Check name	Status	Explanation
Description Check	✅ Passed	Check skipped - CodeRabbit’s high-level summary is enabled.
Title check	✅ Passed	The title accurately and concisely describes the main change: updating the pyiron_lammps dependency from 0.5.0 to 0.5.1 across all configuration files.
Docstring Coverage	✅ Passed	No functions found in the changed files to evaluate docstring coverage. Skipping docstring coverage check.

✨ Finishing touches

🧪 Generate unit tests (beta)

• Create PR with unit tests
• Post copyable unit tests in a comment
• Commit unit tests in branch lmp

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📜 Recent review details

Configuration used: CodeRabbit UI

Review profile: CHILL

Plan: Pro

📥 Commits

Reviewing files that changed from the base of the PR and between 4404d9e and 593f622.

📒 Files selected for processing (5)

• .ci_support/environment-docs.yml (1 hunks)
• .ci_support/environment-lammps.yml (1 hunks)
• .ci_support/environment-notebooks.yml (1 hunks)
• binder/environment.yml (1 hunks)
• pyproject.toml (1 hunks)

⏰ Context from checks skipped due to timeout of 90000ms. You can increase the timeout in your CodeRabbit configuration to a maximum of 15 minutes (900000ms). (15)

• GitHub Check: unittest_old
• GitHub Check: unittest_qe
• GitHub Check: unittest_siesta
• GitHub Check: unittest_matrix (ubuntu-latest, 3.12)
• GitHub Check: unittest_matrix (ubuntu-latest, 3.13)
• GitHub Check: unittest_matrix (windows-latest, 3.14)
• GitHub Check: unittest_matrix (ubuntu-latest, 3.11)
• GitHub Check: unittest_grace
• GitHub Check: unittest_sphinxdft
• GitHub Check: unittest_gpaw
• GitHub Check: unittest_matrix (ubuntu-latest, 3.14)
• GitHub Check: unittest_matrix (macos-latest, 3.14)
• GitHub Check: unittest_mace
• GitHub Check: notebooks
• GitHub Check: coverage

🔇 Additional comments (5)

.ci_support/environment-lammps.yml (1)

10-10: Dependency version bump looks good.

The pyiron_lammps version is consistently bumped from 0.5.0 to 0.5.1 across all environment configurations. This patch version update should be backward compatible.

Please verify that pyiron_lammps 0.5.1 is available on conda-forge and confirm there are no known breaking changes or security advisories in this release.

binder/environment.yml (1)

18-18: Consistent dependency version bump.

The pyiron_lammps version update is aligned across all environment configurations in this PR.

.ci_support/environment-notebooks.yml (1)

12-12: Consistent dependency version bump.

.ci_support/environment-docs.yml (1)

22-22: Consistent dependency version bump.

pyproject.toml (1)

53-53: Optional dependencies correctly updated.

Both optional dependency groups (lammps and lammps_phonons) are updated to pyiron_lammps 0.5.1. The exact pinning (==) is appropriate for reproducibility and matches the semantic of the YAML environment files.

Also applies to: 60-60

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[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 85.46%. Comparing base (e88d2d7) to head (593f622).
⚠️ Report is 3 commits behind head on main.

Additional details and impacted files

@@           Coverage Diff           @@
##             main     #592   +/-   ##
=======================================
  Coverage   85.46%   85.46%           
=======================================
  Files          43       43           
  Lines        2545     2545           
=======================================
  Hits         2175     2175           
  Misses        370      370           

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