fix pre-commit errors #1540
fix pre-commit errors #1540
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WalkthroughWalkthroughThe updates across various files in the Changes
dpgen/auto_test/common_prop.py: ## Short Summary The changes in Alterations to the declarations of exported or public entities
dpgen/auto_test/gen_confs.py: ## Short Summary In the Alterations to the declarations of exported or public entities
dpgen/auto_test/lib/abacus.py: ## Short Summary
dpgen/auto_test/lib/lammps.py: ### Alterations to the declarations of exported or public entities:
dpgen/auto_test/lib/lmp.py: ## Short Summary The change in functionality involves updating string formatting from Alterations to the declarations of exported or public entities
dpgen/auto_test/lib/mfp_eosfit.py: ## Short Summary The changes in the Alterations to the declarations of exported or public entities
dpgen/auto_test/lib/pwscf.py: ## Short Summary The changes in the Alterations to the declarations of exported or public entities
dpgen/auto_test/lib/siesta.py: ## Short Summary In the Alterations to the declarations of exported or public entities
dpgen/auto_test/lib/util.py: ## Short Summary Alterations to the declarations of exported or public entities
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Files skipped from review due to trivial changes (29)
Additional Context UsedGitHub Check Runs (1)
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## devel #1540 +/- ##
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Coverage 49.49% 49.49%
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Files 83 83
Lines 14816 14816
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Hits 7333 7333
Misses 7483 7483 ☔ View full report in Codecov by Sentry. |
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Actionable comments posted: 40
Out of diff range and nitpick comments (4)
dpgen/data/gen.py (1)
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586-599: Ensure consistent spelling in the error message.- assert os.path.isfile(relax_kpt_path), f"file {relax_kpt_path} should exists" + assert os.path.isfile(relax_kpt_path), f"file {relax_kpt_path} should exist"dpgen/generator/run.py (3)
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308-520: Refactorget_atomic_massesto improve maintainability.- def get_atomic_masses(atom): + def get_atomic_mass(atom):Consider renaming
get_atomic_massestoget_atomic_massto better reflect that the function returns the mass of a single atom. Additionally, the function could be refactored to use a dictionary for atomic data instead of multiple lists, which would simplify the lookup process and improve performance.
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527-612: Optimize the iteration and task management inrun_iter.- def run_iter(param_file, machine_file): + def run_iteration(param_file, machine_file):Consider renaming
run_itertorun_iterationfor clarity. Additionally, the function could benefit from exception handling to manage errors during the iteration process more gracefully.
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614-634: Enhance command-line interface handling in_main.- def _main(): + def main():Consider renaming
_maintomainto follow conventional naming practices for the primary entry point of a script. Additionally, add error handling to provide user-friendly messages for missing or incorrect command-line arguments.
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@coderabbitai resolve |
Actions PerformedComments resolved. |
Follow up #1533
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