Update ASE to 3.27.0

[jan-janssen]

Summary by CodeRabbit

• Chores
  • Updated ASE dependency to version 3.27.0 across project configuration files.

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[coderabbitai]

📝 Walkthrough

Walkthrough

The ASE package dependency is upgraded from version 3.26.0 to 3.27.0 across the conda environment specifications and project configuration files.

Changes

Cohort / File(s)	Summary
Dependency Configuration .ci_support/environment.yml, binder/environment.yml, pyproject.toml	Bumped ASE package from 3.26.0 to 3.27.0 across all configuration files

Estimated code review effort

🎯 1 (Trivial) | ⏱️ ~3 minutes

Poem

🐰 A version bump, so clean and bright,
ASE now hops to 3.27 with delight,
Three configs updated, consistent and true,
Atoms will dance in this shinier new brew! ✨

Pre-merge checks

✅ Passed checks (3 passed)

Check name	Status	Explanation
Description Check	✅ Passed	Check skipped - CodeRabbit’s high-level summary is enabled.
Title check	✅ Passed	The pull request title 'Update ASE to 3.27.0' directly and clearly describes the main change across all files, which is updating the ASE package version from 3.26.0 to 3.27.0.
Docstring Coverage	✅ Passed	No functions found in the changed files to evaluate docstring coverage. Skipping docstring coverage check.

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📜 Recent review details

Configuration used: defaults

Review profile: CHILL

Plan: Pro

📥 Commits

Reviewing files that changed from the base of the PR and between 5f81b57 and 95a1911.

📒 Files selected for processing (3)

• .ci_support/environment.yml
• binder/environment.yml
• pyproject.toml

⏰ 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). (1)

• GitHub Check: unittest_matrix (windows-latest, 3.14)

🔇 Additional comments (3)

.ci_support/environment.yml (1)

6-6: ASE version update is consistent.

The ASE version update to 3.27.0 aligns with the change in pyproject.toml. Assuming the verification in pyproject.toml confirms version validity and compatibility, this change looks good.

binder/environment.yml (1)

4-4: ASE version update is consistent; verify LAMMPS compatibility.

The ASE version update to 3.27.0 is consistent with other configuration files. Since this environment includes LAMMPS (line 9), ensure that ASE 3.27.0 maintains compatibility with the LAMMPS interface used by pyiron_lammps.

Consider running existing tests with the updated ASE version to verify LAMMPS integration remains functional.

pyproject.toml (1)

37-37: Check compatibility with ASE 3.27.0's file handling breaking change.

ASE 3.27.0 (released December 28, 2025) is available on PyPI. However, it includes a breaking change: trajectories and logfiles passed as filenames are no longer kept open during simulations—files are now opened, written, then closed after each write. Open file objects are still supported but must be explicitly closed by the caller.

Verify that pyiron_lammps does not rely on the previous behavior of keeping trajectory or logfile file handles open during simulations, or update the code accordingly if it does.

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[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 92.75%. Comparing base (cd917d3) to head (95a1911).
⚠️ Report is 5 commits behind head on main.

Additional details and impacted files

@@           Coverage Diff           @@
##             main     #289   +/-   ##
=======================================
  Coverage   92.75%   92.75%           
=======================================
  Files           8        8           
  Lines         980      980           
=======================================
  Hits          909      909           
  Misses         71       71           

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