The function get_torsion included in its logic some empheral Atom objects with atomic numbers of 0, which are now forbidden. I've changed the logic to avoid needing to do this. The behavior is the same as far as I understand the function to work.
I've also taken the liberty of updating some outdated bits in the test environment.
Todos
Notable points that this PR has either accomplished or will accomplish.
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commented
1 year ago
Description
Resolves #209
The function
get_torsionincluded in its logic some empheralAtomobjects with atomic numbers of 0, which are now forbidden. I've changed the logic to avoid needing to do this. The behavior is the same as far as I understand the function to work.I've also taken the liberty of updating some outdated bits in the test environment.
Todos
Notable points that this PR has either accomplished or will accomplish.
Status