Update pylammpsmpi to 0.2.36

[jan-janssen]

Summary by CodeRabbit

• Chores
  • Updated the pylammpsmpi package version to 0.2.36 across all relevant environment and configuration files.

[coderabbitai]

Walkthrough

The version of the pylammpsmpi package was updated to 0.2.36 across multiple environment and configuration files, including optional dependency groups in pyproject.toml. No other dependencies or configuration changes were made.

Changes

File(s)	Change Summary
.ci_support/environment-docs.yml .ci_support/environment-lammps.yml binder/environment.yml	Updated pylammpsmpi version from 0.2.35 to 0.2.36.
.ci_support/environment-notebooks.yml	Updated pylammpsmpi version from 0.2.31 to 0.2.36.
pyproject.toml	Updated pylammpsmpi in lammps and lammps_phonons optional groups from 0.2.35 to 0.2.36.

Possibly related PRs

• Bump pylammpsmpi from 0.2.23 to 0.2.24 #329: Updates pylammpsmpi version in the same environment and configuration files.
• Bump pylammpsmpi from 0.2.24 to 0.2.25 #331: Updates pylammpsmpi version in the same set of files for dependency consistency.
• Update pylammpsmpit to 0.2.32 #451: Advances pylammpsmpi version in the same files, indicating a direct continuation of version updates.

Suggested labels

dependencies

Poem

A hop and a skip, a version ascends,
pylammpsmpi grows, the update never ends.
From thirty-five to thirty-six,
In every file, the numbers mix!
The rabbit approves, with a twitch of its nose—
Dependency gardens, how swiftly they grow!
🐇✨

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[coderabbitai]

Actionable comments posted: 0

🔭 Outside diff range comments (1)

.ci_support/environment-docs.yml (1)

8-12: Duplicate numpy entries will confuse the solver

Lines 8-11 list - numpy and a pinned - numpy =1.26.3. Mixed pinning frequently forces conda into lengthy backtracking or outright resolution errors.

Apply this minimal diff:

- - numpy
- - ase =3.25.0
- - coverage
- - numpy =1.26.3
+ - ase =3.25.0
+ - coverage
+ - numpy =1.26.3   # keep only the pinned version

Repeat the cleanup for other duplicated packages if they appear elsewhere.

🧹 Nitpick comments (1)

pyproject.toml (1)

49-56: Keep version pin in sync with conda environments automatically

Hard-coding the same version string in multiple places (two extras here plus four env files) is error-prone. Consider introducing a single pylammpsmpi version variable in pyproject.toml and reference it from the CI templates via hatch/tox or a small templating step to avoid future drift.

📜 Review details

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

📥 Commits

Reviewing files that changed from the base of the PR and between 1257437 and 8eca571.

📒 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_siesta
• GitHub Check: unittest_abinit
• GitHub Check: unittest_qe
• GitHub Check: unittest_matrix (ubuntu-latest, 3.10)
• GitHub Check: unittest_matrix (ubuntu-latest, 3.11)
• GitHub Check: unittest_matrix (ubuntu-latest, 3.12)
• GitHub Check: unittest_matrix (macos-latest, 3.12)
• GitHub Check: unittest_matrix (windows-latest, 3.12)
• GitHub Check: unittest_old
• GitHub Check: unittest_matgl
• GitHub Check: unittest_mace
• GitHub Check: unittest_gpaw
• GitHub Check: unittest_sphinxdft
• GitHub Check: notebooks
• GitHub Check: coverage

🔇 Additional comments (4)

binder/environment.yml (1)

14-14: Confirmed pylammpsmpi==0.2.36 is available on conda-forge

Verified via the Anaconda API that version 0.2.36 of pylammpsmpi is already published to the conda-forge channel. No changes needed—merging can proceed safely.

.ci_support/environment-docs.yml (1)

19-19: Rebuild docs image – pylammpsmpi==0.2.36 is available on conda-forge

Confirmed via the Anaconda.org API that version 0.2.36 of pylammpsmpi is published on the conda-forge channel. You can safely proceed with rebuilding the documentation image.

• Location: .ci_support/environment-docs.yml:19

.ci_support/environment-notebooks.yml (1)

9-9: Check compatibility of the new version with the notebook stack

Notebook examples import pylammpsmpi together with gpaw 24.6.0 and lammps 2024.06.27. A minor version bump is usually safe, but verify that 0.2.36 still links against the same LAMMPS release to avoid runtime symbol errors inside the MPI wrapper.

.ci_support/environment-lammps.yml (1)

7-7: Confirm binary compatibility with the pinned lammps build

pylammpsmpi is a Python wrapper compiled against a specific LAMMPS (and MPI) build. Moving from 0.2.35 → 0.2.36 while keeping lammps=2024.06.27=*openmpi* should be fine, but double-check the conda-forge feedstock notes/changelog to ensure no ABI bump occurred.

[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 85.27%. Comparing base (1257437) to head (8eca571).
⚠️ Report is 135 commits behind head on main.

Additional details and impacted files

@@           Coverage Diff           @@
##             main     #490   +/-   ##
=======================================
  Coverage   85.27%   85.27%           
=======================================
  Files          43       43           
  Lines        2581     2581           
=======================================
  Hits         2201     2201           
  Misses        380      380           

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