Coherent interface builder: too strict tolerance in assert_allclose

[goodwilling]

Issue: Coherent Interface Builder Fails in pymatgen 2023.9.10 on Windows 10

Description

When building Si(100)/Au(100) interfaces using coherent_interface_builder on Windows 10, we encounter an AssertionError in pymatgen version 2023.9.10. The issue didn't exist in previous versions. We're using mp-149 for Si bulk and mp-81 for Au bulk structures.

Error Details

Here's the relevant stack trace:

pymatgen\analysis\interfaces\coherent_interfaces.py", line 217, in get_interfaces
    assert_allclose(
File numpy\testing\_private\utils.py, line 1504, in assert_allclose
    assert_array_compare(compare, actual, desired, err_msg=str(err_msg),
File contextlib.py, line 81, in inner
    return func(*args, **kwds)
    ^^^^^^^^^^^^^^^^^^^
File numpy\testing\_private\utils.py, line 797, in assert_array_compare
    raise AssertionError(msg)

AssertionError Details:

• Tolerance: rtol=1e-07, atol=0
• Mismatched Elements: 3/6 (50%)
• Max Absolute Difference: (4.4408921 \times 10^{-16})

Current Workaround

Explicitly setting atol to a small non-zero value in assert_allclose within pymatgen/analysis/interfaces/coherent_interface.py bypasses the error.

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Please investigate why this issue has appeared in the latest version. Thank you.

[janosh]

This is due to #3253. Should be easy to fix by reinstating explicit atol=1e-08. Thanks for reporting!