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Calculate psi values on a sparse grid, to accelerate multiple calculations. #496

Merged

zerothi merged 5 commits into zerothi:main from pfebrer:493-faster-density

Jun 19, 2024

Merged

Calculate psi values on a sparse grid, to accelerate multiple calculations. #496

added doc note to _orbital_values

GitHub Advanced Security / CodeQL failed Jun 19, 2024 in 5s

8 new alerts including 6 errors

New alerts in code changed by this pull request

6 errors
1 warning
1 note

See annotations below for details.

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Check notice on line 4 in src/sisl/tests/test_sparse_grid.py

Code scanning / CodeQL

Module is imported with 'import' and 'import from' Note test

Module 'sisl' is imported with both 'import' and 'import from'.

Check warning on line 209 in src/sisl/_sparse_grid_ops.py

Code scanning / CodeQL

Variable defined multiple times Warning

This assignment to 'reduced_i' is unnecessary as it is

redefined

before this value is used.
This assignment to 'reduced_i' is unnecessary as it is

redefined

before this value is used.

Check failure on line 41 in src/sisl/_sparse_grid_ops.py

Code scanning / CodeQL

Potentially uninitialized local variable Error

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

Check failure on line 45 in src/sisl/_sparse_grid_ops.py

Code scanning / CodeQL

Potentially uninitialized local variable Error

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

Check failure on line 46 in src/sisl/_sparse_grid_ops.py

Code scanning / CodeQL

Potentially uninitialized local variable Error

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

Check failure on line 46 in src/sisl/_sparse_grid_ops.py

Code scanning / CodeQL

Potentially uninitialized local variable Error

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

Check failure on line 49 in src/sisl/_sparse_grid_ops.py

Code scanning / CodeQL

Potentially uninitialized local variable Error

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

Check failure on line 50 in src/sisl/_sparse_grid_ops.py

Code scanning / CodeQL

Potentially uninitialized local variable Error

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