Slightly relax the constraint satisfy condition of get_primitive_structure() - #3285
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…traint condition has been adjusted to a more flexible criterion. Instead of requiring an exact match, the evaluation now utilizes np.isclose() for comparison, which should still be strict enough with the default atol and rtol values.
…n the Structure class. The first test focuses on evaluating the method with a constrain_latt parameter, while the second ensures the consistency of the primitive structure when two very similar constraints are used.
…traint perturbations test_primitive_with_similar_constraints()
janosh
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Aug 31, 2023
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Looks good, thanks @fyalcin! 👍
I added the test file you linked in https://matsci.org/t/41663 but forgot to upload and improved the tests slightly.
janosh
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August 31, 2023 12:49
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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 defaultatolandrtolparameters which should still be strict enough.I also include two unit tests, one for a general
get_primitive_structure()call withconstrain_lattwhich was missing, and #another to ensure two very similar constraints result in the same primitive structure.