Added combininig xyz's based on internal coordinates #799

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kfir4444 wants to merge 6 commits into main from combine_spc_ready_for_test

Open

Added combininig xyz's based on internal coordinates #799

test: check_zmat_vs_coords

GitHub Advanced Security / CodeQL failed Sep 17, 2025 in 8s

5 new alerts including 3 errors

New alerts in code changed by this pull request

3 errors
2 notes

See annotations below for details.

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Check notice on line 10 in arc/species/converter.py

Code scanning / CodeQL

Unused import Note

Import of 'ParamKey' is not used.

Check failure on line 40 in arc/species/converter.py

Code scanning / CodeQL

Module-level cyclic import Error

'xyz_to_zmat' may not be defined if module

is imported before module

, as the

of xyz_to_zmat occurs after the cyclic

of arc.species.converter.

Check failure on line 41 in arc/species/converter.py

Code scanning / CodeQL

Module-level cyclic import Error

'check_zmat_vs_coords' may not be defined if module

is imported before module

, as the

of check_zmat_vs_coords occurs after the cyclic

of arc.species.converter.

Check notice on line 4832 in arc/species/converter_test.py

Code scanning / CodeQL

Unused local variable Note

Variable combined_xyz is not used.

Check failure on line 4859 in arc/species/converter_test.py

Code scanning / CodeQL

Wrong name for an argument in a call Error

Keyword argument 'atom1_params' is not a supported parameter name of

.
Keyword argument 'atom2_params' is not a supported parameter name of

.
Keyword argument 'atom3_params' is not a supported parameter name of

.