Fix 23 mutable default arguments across 9 files#7
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stef41 wants to merge 4 commits intoatomgptlab:developfrom
Open
Fix 23 mutable default arguments across 9 files#7stef41 wants to merge 4 commits intoatomgptlab:developfrom
stef41 wants to merge 4 commits intoatomgptlab:developfrom
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Replace mutable defaults (`=[]`, `={}`) with `None` sentinels and
add `if param is None: param = ...` guards in the function body.
Mutable defaults are evaluated once at function definition time and
shared across all calls, so data from one invocation can silently
persist into subsequent calls.
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Summary
23 function signatures across 9 files use mutable default arguments (
=[],={}), which is a well-known Python anti-pattern. Mutable defaults are evaluated once at function definition time and shared across all calls, so data from one invocation can silently persist into the next.Changes
Replaced mutable defaults with
Noneand addedif param is None: param = ...initialization guards.Affected files
alignn/ff/ff.pyalignn/graphs.pyalignn/pretrained.pyalignn/dataset.pyalignn/lmdb_dataset.pyalignn/ff/calculators.pyalignn/train.pyalignn/scripts/cubic_mat_relax.pyalignn/scripts/make_test_split_cross_pred.pyAll modified files pass
python -m py_compile.Previously submitted as usnistgov/alignn#196, resubmitted here per @knc6's direction.