initial attempt at resolving problems with round-tripping isolated systems #48
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The issue seems to be with 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) |
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another case against using those infinities in AtomsBase. |
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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. |
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thanks for the heads up! merging, then I'll tag a new release. |
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Merging this PR will resolve #47