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GNN cvs module merge #160

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renamed gnn base class

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GNN cvs module merge #160

renamed gnn base class
b93f3dc
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GitHub Advanced Security / CodeQL failed Nov 13, 2024 in 10s

20 new alerts including 4 errors

New alerts in code changed by this pull request

  • 4 errors
  • 2 warnings
  • 14 notes

See annotations below for details.

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Annotations

Check notice on line 2 in mlcolvar/core/nn/graph/gnn.py

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Code scanning / CodeQL

Unused import Note

Import of 'lightning' is not used.

Check notice on line 4 in mlcolvar/core/nn/graph/gnn.py

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Code scanning / CodeQL

Unused import Note

Import of 'np' is not used.

Check notice on line 5 in mlcolvar/core/nn/graph/gnn.py

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Code scanning / CodeQL

Unused import Note

Import of 'tg' is not used.

Check notice on line 6 in mlcolvar/core/nn/graph/gnn.py

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Code scanning / CodeQL

Unused import Note

Import of 'Any' is not used.

Check notice on line 9 in mlcolvar/core/nn/graph/schnet.py

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Code scanning / CodeQL

Unused import Note

Import of 'Tuple' is not used.

Check failure on line 73 in mlcolvar/cvs/supervised/deeptda_graph.py

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Code scanning / CodeQL

Modification of parameter with default Error

This expression mutates a
default value
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Check notice on line 186 in mlcolvar/cvs/supervised/deeptda_graph.py

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Code scanning / CodeQL

Unused local variable Note

Variable cv is not used.

Check notice on line 193 in mlcolvar/cvs/supervised/deeptda_graph.py

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Code scanning / CodeQL

Unused local variable Note

Variable cv is not used.

Check notice on line 8 in mlcolvar/cvs/supervised/deeptda_merged.py

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Code scanning / CodeQL

Unused import Note

Import of 'torch_geometric' is not used.

Check warning on line 137 in mlcolvar/cvs/supervised/deeptda_merged.py

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Code scanning / CodeQL

Comparison using is when operands support `__eq__` Warning

Values compared using 'is' when equivalence is not the same as identity. Use '==' instead.

Check failure on line 152 in mlcolvar/cvs/supervised/deeptda_merged.py

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Code scanning / CodeQL

Potentially uninitialized local variable Error

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

Check failure on line 153 in mlcolvar/cvs/supervised/deeptda_merged.py

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Code scanning / CodeQL

Potentially uninitialized local variable Error

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

Check failure on line 154 in mlcolvar/cvs/supervised/deeptda_merged.py

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Code scanning / CodeQL

Potentially uninitialized local variable Error

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

Check notice on line 5 in mlcolvar/data/dataset.py

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Code scanning / CodeQL

Unused import Note

Import of 'torch_geometric' is not used.

Check notice on line 6 in mlcolvar/data/dataset.py

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Code scanning / CodeQL

Unused import Note

Import of 'AtomicNumberTable' is not used.

Check notice on line 196 in mlcolvar/data/graph/datamodule.py

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Code scanning / CodeQL

Commented-out code Note

This comment appears to contain commented-out code.

Check notice on line 215 in mlcolvar/data/graph/datamodule.py

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Code scanning / CodeQL

Commented-out code Note

This comment appears to contain commented-out code.

Check notice on line 229 in mlcolvar/data/graph/datamodule.py

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Code scanning / CodeQL

Commented-out code Note

This comment appears to contain commented-out code.

Check notice on line 236 in mlcolvar/data/graph/datamodule.py

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Code scanning / CodeQL

Commented-out code Note

This comment appears to contain commented-out code.

Check warning on line 27 in mlcolvar/data/graph/dataset.py

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Code scanning / CodeQL

`__eq__` not overridden when adding attributes Warning

The class 'GraphDataSet' does not override
'__eq__'
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, but adds the new attribute
__atomic_numbers
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The class 'GraphDataSet' does not override
'__eq__'
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, but adds the new attribute
__cutoff
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.