Merge pull request #13 from cesmix-mit/sw/fix_ace_nonorthog

Sw/fix ace nonorthog
cesmix-mit · Aug 15, 2023 · dd4fd57 · dd4fd57
2 parents 11cb013 + db944b9
commit dd4fd57
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diff --git a/Project.toml b/Project.toml
@@ -19,7 +19,7 @@ UnitfulAtomic = "a7773ee8-282e-5fa2-be4e-bd808c38a91a"
 Zygote = "e88e6eb3-aa80-5325-afca-941959d7151f"
 
 [compat]
-AtomsBase = "0.2"
+AtomsBase = "0.3"
 Distances = "0.10"
 InteratomicPotentials = "0.2.3"
 NearestNeighbors = "0.4.9"

diff --git a/src/BasisSystems/ACE/ace.jl b/src/BasisSystems/ACE/ace.jl
@@ -48,7 +48,7 @@ function convert_system_to_atoms(system::AbstractSystem)
     velocities = [ustrip.(v) for v in AtomsBase.velocity(system)]
     masses = ustrip.(AtomsBase.atomic_mass(system))
     atomic_number = AtomicNumber.(AtomsBase.atomic_number(system))
-    cell = JMat(ustrip.(vcat(AtomsBase.bounding_box(system)...)))
+    cell = JMat(ustrip.(transpose(hcat(AtomsBase.bounding_box(system)...))))
     pbc = JVec([pbc == Periodic() ? true : false for pbc in AtomsBase.boundary_conditions(system)]...)
     return Atoms(X = positions, P = velocities, M = masses, Z = atomic_number, cell = cell, pbc = pbc)
 end