pyiron / pylammpsmpi

Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook
https://pylammpsmpi.readthedocs.io
BSD 3-Clause "New" or "Revised" License
30 stars 4 forks source link

Add ruff formatter #205

Closed jan-janssen closed 6 months ago

jan-janssen commented 6 months ago

Summary by CodeRabbit

coderabbitai[bot] commented 6 months ago

Walkthrough

The recent updates enhance the robustness and readability of the pylammpsmpi package. Key improvements include better string manipulation for dependency handling in the release.py script, consistent quotation marks in various configuration and source files, and refined test case structures. Additionally, a pre-commit configuration has been introduced for code linting and formatting, ensuring code quality and consistency.

Changes

File(s) Change Summary
.ci_support/release.py Enhanced string manipulation for dependencies and versions, updated file I/O operations for consistency.
.pre-commit-config.yaml Introduced pre-commit hooks for linting and formatting using ruff and ruff-format.
docs/source/conf.py Standardized string quotations and improved consistency in configuration settings.
pylammpsmpi/__init__.py Added LammpsLibrary and LammpsASELibrary to __all__, adjusted version assignment.
pylammpsmpi/mpi/lmpmpi.py Improved readability by changing condition checks to a more Pythonic style.
pylammpsmpi/wrapper/concurrent.py Removed the unused lenids variable from gather_atoms and scatter_atoms functions.
setup.py Standardized string quotations for consistency.
tests/test_ase_interface.py, tests/test_base.py, tests/test_concurrent.py, tests/test_pylammpsmpi_local.py Updated string quotations, restructured assertions, and improved code formatting for better readability and consistency.

🐇 In the land of code, where rabbits run, We've polished scripts and made them fun. Dependencies now, so robust and clear, With linting and tests, no bugs to fear. Our project shines, like morning dew, Thanks to these tweaks, from me to you. 🐇


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