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AtomsBase 0.5 Compat #301

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Merged
merged 5 commits into from
Oct 3, 2025
+6 −6
Merged

AtomsBase 0.5 Compat #301

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905a7a2
👽Update bounding_box to cell_vectors
Alexsp32 Sep 18, 2025
80b9139
⬆️ Support AtomsBase v0.5
Alexsp32 Sep 18, 2025
979a51a
Merge pull request #298 from Alexsp32/atomsbase-compat
cortner Sep 26, 2025
9125f34
Merge branch 'main' into atomsbase-compat
cortner Oct 1, 2025
958dac0
bump v0.9.1
cortner Oct 3, 2025
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6 changes: 3 additions & 3 deletions Project.toml
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Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
name = "ACEpotentials"
uuid = "3b96b61c-0fcc-4693-95ed-1ef9f35fcc53"
version = "0.9.0"
version = "0.9.1"

[deps]
ACEfit = "ad31a8ef-59f5-4a01-b543-a85c2f73e95c"
Expand Down Expand Up @@ -50,7 +50,7 @@ Zygote = "e88e6eb3-aa80-5325-afca-941959d7151f"

[compat]
ACEfit = "0.2.2"
AtomsBase = "0.4.1"
AtomsBase = "0.5"
AtomsBuilder = "0.2.0"
AtomsCalculators = "0.2"
AtomsCalculatorsUtilities = "0.1"
Expand All @@ -71,7 +71,7 @@ Polynomials4ML = "0.3"
Zygote = "0.6"
julia = "1.10, 1.11"
SparseArrays = "1.10"
NamedTupleTools = "0.14"
NamedTupleTools = "0.13, 0.14"
SpheriCart = "0.1"

[extras]
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2 changes: 1 addition & 1 deletion ext_tests/newkernels/newkernels.jl
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Expand Up @@ -75,7 +75,7 @@ function rand_AlTi(nrep, rattle)
particles = map( enumerate(at) ) do (i, atom)
(rand() < 0.5) ? AtomsBase.Atom(22, position(atom)) : atom
end
return FlexibleSystem(particles, bounding_box(at), boundary_conditions(at))
return FlexibleSystem(particles, cell_vectors(at), boundary_conditions(at))
end


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4 changes: 2 additions & 2 deletions src/analysis/potential_analysis.jl
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Expand Up @@ -181,7 +181,7 @@ function decohesion_curve(at0, pot;
E0 = potential_energy(at0, pot) / length(at0)

atref = at0 * ntuple(i -> (i == dim ? mult : 1), 3) # (mult, 1, 1) if dim == 1
Cref = deepcopy(bounding_box(atref))
Cref = deepcopy(cell_vectors(atref))
Xref = deepcopy(position(atref, :))

if aa == :auto
Expand All @@ -194,7 +194,7 @@ function decohesion_curve(at0, pot;

function decoh_energy(_a_)
C = [ deepcopy(Cref)... ]; C[dim] *= (1+_a_)
at = AbstractSystem(atref; bounding_box = tuple(C...))
at = AbstractSystem(atref; cell_vectors = tuple(C...))
return potential_energy(at, pot) - length(at) * E0
end

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