SimonEnsemble
commented
4 years ago @eahenle
- crystal tests fail
- need type assertions in your function
check_site_occupancy - need two further tests:
- does this not throw a warning when reading in this cif?
- does this indeed throw a warning when e.g. one of the partial occupancy values is randomly changed to 0.5?
for the last point, there is a @test_throws macro, I bet there is one for a warning too.
Gives warnings about partial occupancy when _atom_site_occupancy != 1.0