Support AB v0.5 (#37)

Author: tjjarvinen

Project.toml

@@ -21,7 +21,7 @@ Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d"
 UnitfulAtomic = "a7773ee8-282e-5fa2-be4e-bd808c38a91a"
 
 [compat]
-AtomsBase = "0.3, 0.4"
+AtomsBase = "0.5"
 AtomsCalculators = "0.2"
 Bumper = "0.6, 0.7"
 ChunkSplitters = "3"

src/ipi/ipi_interface.jl

@@ -86,7 +86,7 @@ end
 
 function send_pos_data(comm, sys)
     @info "Sending position data"
-    box_tmp = vcat(bounding_box(sys)...)
+    box_tmp = reduce(vcat, cell_vectors(sys))
     box = (Float64 ∘ ustrip).(u"bohr", box_tmp)
     write(comm, box)
     write(comm, zeros(3,3) )  #inverse cell that is to be dropped
@@ -170,7 +170,7 @@ function run_driver(address, calc, init_structure; port=31415, unixsocket=false,
     masses = mass(init_structure, :)
     atom_species = species(init_structure, :)
     positions = position(init_structure, :)
-    box = bounding_box(init_structure)
+    box = cell_vectors(init_structure)
 
 
     while true

test/test_ipi.jl

@@ -22,7 +22,7 @@ box = (
 
 pbc = (false, false, false)
 
-hydrogen = FlexibleSystem(hydrogen[:], bounding_box=box, periodicity=pbc)
+hydrogen = FlexibleSystem(hydrogen[:], cell_vectors=box, periodicity=pbc)
 
 
 V = SimplePairPotential(

test/test_pairpotential.jl

@@ -24,7 +24,7 @@ box = (
 
 pbc = (false, false, false)
 
-hydrogen = FlexibleSystem(hydrogen[:], bounding_box=box, periodicity=pbc)
+hydrogen = FlexibleSystem(hydrogen[:], cell_vectors=box, periodicity=pbc)
 
 
 V = SimplePairPotential(