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AtomsBaseTesting cell vectors check for infinite systems #132

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Nov 21, 2024
Merged

AtomsBaseTesting cell vectors check for infinite systems #132

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6dff2ea
Fix cell vectors check for infinite systems
jgreener64 Nov 21, 2024
d6145d0
AtomsBaseTesting bump version
jgreener64 Nov 21, 2024
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2 changes: 1 addition & 1 deletion lib/AtomsBaseTesting/Project.toml
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Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
name = "AtomsBaseTesting"
uuid = "ed7c10db-df7e-4efa-a7be-4f4190f7f227"
authors = ["JuliaMolSim community"]
version = "0.4.0"
version = "0.4.1"

[deps]
AtomsBase = "a963bdd2-2df7-4f54-a1ee-49d51e6be12a"
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10 changes: 7 additions & 3 deletions lib/AtomsBaseTesting/src/AtomsBaseTesting.jl
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Expand Up @@ -72,11 +72,15 @@ function test_approx_eq(s::AbstractSystem, t::AbstractSystem;
end

# Test some things on cell objects
if cell(s) isa PeriodicCell
@test maximum(map(rnorm, cell_vectors(cell(s)), cell_vectors(cell(t)))) < rtol
end
@test periodicity(cell(s)) == periodicity(cell(t))
@test n_dimensions(cell(s)) == n_dimensions(cell(t))
if cell(s) isa PeriodicCell
for (dim, periodic) in enumerate(periodicity(cell(s)))
if periodic
@test rnorm(cell_vectors(cell(s))[dim], cell_vectors(cell(t))[dim]) < rtol
end
end
end

# test properties of systems
if common_only
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