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tests use equality to compare floating point numbers #4158

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drew-parsons opened this issue Nov 8, 2024 · 1 comment · May be fixed by #4159
Open

tests use equality to compare floating point numbers #4158

drew-parsons opened this issue Nov 8, 2024 · 1 comment · May be fixed by #4159

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@drew-parsons
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Floating point numbers (angles) are compared in transformation tests at

pymatgen/tests/transformations/test_advanced_transformations.py

Line 840 in bd9fba9

assert transformed_cubic.lattice.angles == transformed_orthorhombic.lattice.angles

Using equality to compare floating point numbers inevitably fails
e.g. https://buildd.debian.org/status/fetch.php?pkg=pymatgen&arch=amd64&ver=2024.10.29%2Bdfsg1-1&stamp=1731061592&raw=0

        # make sure that the orthorhombic supercell is different from the cubic cell
        assert not np.array_equal(
            supercell_generator_cubic.transformation_matrix,
            supercell_generator_orthorhombic.transformation_matrix,
        )
        assert transformed_orthorhombic.lattice.abc != transformed_cubic.lattice.abc
        # only angels are expected to be the same because of force_90_degrees = True
>       assert transformed_cubic.lattice.angles == transformed_orthorhombic.lattice.angles
E       assert (89.999970160...0000000086139) == (89.999970160...0000000086142)
E         
E         At index 2 diff: 90.00000000086139 != 90.00000000086142
E         Use -v to get more diff

/<<PKGBUILDDIR>>/.pybuild/test_python3.12/tests/transformations/test_advanced_transformations.py:840: AssertionError

Floating point comparison needs to be used instead

assert_allclose(transformed_cubic.lattice.angles, lattice.angles)
@DanielYang59
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Thanks for reporting, would fix this.

@DanielYang59 DanielYang59 linked a pull request Nov 9, 2024 that will close this issue
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@drew-parsons @DanielYang59