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Define set_rdkit_ring_dihedrals and make test #767

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Extract unique puckering mode and make plots

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Define set_rdkit_ring_dihedrals and make test #767

Extract unique puckering mode and make plots
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GitHub Advanced Security / CodeQL failed Dec 9, 2024 in 5s

7 new alerts including 4 errors

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  • 4 errors
  • 3 notes

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Check notice on line 1129 in arc/plotter.py

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Code scanning / CodeQL

Explicit returns mixed with implicit (fall through) returns Note

Mixing implicit and explicit returns may indicate an error as implicit returns always return None.

Check notice on line 1190 in arc/plotter.py

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Code scanning / CodeQL

Empty except Note

'except' clause does nothing but pass and there is no explanatory comment.

Check failure on line 361 in arc/species/conformers.py

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Code scanning / CodeQL

Potentially uninitialized local variable Error

Local variable 'ring_angle_data' may be used before it is initialized.

Check notice on line 775 in arc/species/conformers.py

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Nested loops with same variable Note

Nested for statement uses loop variable 'torsion' of enclosing
for statement
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Check failure on line 1904 in arc/species/converter.py

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Check failure on line 1914 in arc/species/converter.py

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Check failure on line 4104 in arc/species/converter_test.py

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Wrong number of arguments in a call Error

Call to
function set_rdkit_ring_dihedrals
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with too few arguments; should be no fewer than 6.