Closed jan-janssen closed 1 month ago
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Files that changed from the base of the PR and between d4f0fb76986627262bb596bfe804fc42a7f216a0 and 647542a6ed3997122daca85064baf644f97c2a3b.
The recent updates encompass a broad range of changes, including refactoring variable names for clarity, enhancing code readability, and updating string manipulations. Additionally, new configurations for pre-commit hooks have been added, and several functions and methods have been merged into the __all__
lists across various modules. The test files have seen formatting adjustments and improved readability without altering the core logic.
Files/Groups | Change Summaries |
---|---|
.ci_support/release.py |
Updated conditions and string manipulations in multiple functions. |
.pre-commit-config.yaml |
Added configurations for ruff and ruff-format hooks. |
atomistics/calculators/__init__.py , atomistics/calculators/lammps/__init__.py , atomistics/workflows/__init__.py |
Merged various functions and methods into the __all__ lists. |
atomistics/calculators/interface.py , atomistics/calculators/wrapper.py , atomistics/workflows/evcurve/workflow.py , atomistics/workflows/phonons/units.py |
Removed specific imports. |
atomistics/calculators/lammps/helpers.py , atomistics/calculators/lammps/potential.py |
Updated variable names for clarity. |
atomistics/workflows/evcurve/fit.py , atomistics/workflows/evcurve/thermo.py |
Refactored functions and added exception handling. |
tests/... |
Formatting adjustments, improved readability, and updated assertions across various test files. |
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black
and ruff
have incompatible opinions how to format the code.
Summary by CodeRabbit
Chores
.pre-commit-config.yaml
for linting and formatting configurations.Refactor
Bug Fixes
get_minimum_energy_path
method.Tests