charges not read correctly from .cif
Closed this issue · 1 comments
eahenle commented
When loading this structure, the result is a Crystal with 113 atoms (correct) but only 112 charges (uh oh!). Every atom in the file has an associated charge, so the reader must be missing one.
eahenle commented
This is a result of the include_zero_charges kwarg defaulting to false. However, changing to true causes a test to fail.
Loading symmetry_test_structure.cif throws an exception, as most of crystal.charges.q is NaN. May indicate a bug in application of symmetry rules.