Slightly relax the constraint satisfy condition of get_primitive_structure() #3285
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Summary
Context here. I finally took some time to figure out why this was happening and it turned out to be the check that compares the lattice parameters of the primitive structures found against the constraints. The equivalency check in the current implementation is too strict to account for small changes in the constraints, which is why I went with
np.isclose()
with its defaultatol
andrtol
parameters which should still be strict enough.I also include two unit tests, one for a general
get_primitive_structure()
call withconstrain_latt
which was missing, and #another to ensure two very similar constraints result in the same primitive structure.