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JuliaMolSim / AtomsBase.jl

A Julian abstract interface for atomic structures.
https://juliamolsim.github.io/AtomsBase.jl/
MIT License
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test_approx_eq fails for isolated molecules #104

Closed tjjarvinen closed 1 week ago

tjjarvinen commented 1 month ago

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 https://github.com/libAtoms/ExtXYZ.jl/pull/48