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test_approx_eq fails for isolated molecules #104

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tjjarvinen opened this issue May 23, 2024 · 0 comments · Fixed by #105

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tjjarvinen commented May 23, 2024

As tittle says.

Working example

using AtomsBase
using AtomsBaseTesting
using Unitful

hydrogen = isolated_system([
    :H => [0, 0, 0.]u"Å",
    :H => [0, 0, 1.]u"Å"
])

test_approx_eq(hydrogen, hydrogen)  # error

See for libAtoms/ExtXYZ.jl#48

mfherbst mentioned this issue

Fix testing of isolated systems #105

Merged

mfherbst closed this as completed in #105

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