initial attempt at resolving problems with round-tripping isolated systems

libAtoms / ExtXYZ.jl

Extended XYZ read/write support for Julia

MIT License

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initial attempt at resolving problems with round-tripping isolated systems #48

Closed jameskermode closed 4 months ago

jameskermode commented 5 months ago

Merging this PR will resolve #47

tjjarvinen commented 5 months ago

The issue seems to be with AtomsBaseTesting.test_approx_eq. It does not work for isolate systems that have infinite boundaries.

E.g. this fails

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)

cortner commented 5 months ago

another case against using those infinities in AtomsBase.

tjjarvinen commented 4 months ago

New version of AtomsBaseTesting (v0.1.3) should have fixed this now.

Rerunning tests should now give pass for them now, and we can move forward with this PR.

jameskermode commented 4 months ago

thanks for the heads up! merging, then I'll tag a new release.