Get started

Author: mfherbst

Project.toml

@@ -1,7 +1,7 @@
 name = "GeometryOptimization"
 uuid = "673bf261-a53d-43b9-876f-d3c1fc8329c2"
 authors = ["JuliaMolSim community"]
-version = "0.1.0"
+version = "0.1.1"
 
 [deps]
 AtomsBase = "a963bdd2-2df7-4f54-a1ee-49d51e6be12a"
@@ -19,9 +19,10 @@ Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d"
 UnitfulAtomic = "a7773ee8-282e-5fa2-be4e-bd808c38a91a"
 
 [compat]
-AtomsBase = "0.3"
-AtomsBuilder = "0.1"
-AtomsCalculators = "0.2"
+ASEconvert = "0.1.8"
+AtomsBase = "0.5"
+AtomsBuilder = "0.2.2"
+AtomsCalculators = "0.2.3"
 DocStringExtensions = "0.9"
 LineSearches = "7"
 Optimization = "3"

src/clamping_updating_positions.jl

@@ -31,7 +31,7 @@ updated to the ones provided (in the order in which they appear in the system).
 """
 function update_not_clamped_positions(system, positions::AbstractVector{<:Unitful.Length})
     mask = [!get(atom, :clamped, false) for atom in system]
-    new_positions = deepcopy(position(system))
+    new_positions = deepcopy(position(system, :))
     new_positions[mask] = reinterpret(reshape, SVector{3, eltype(positions)},
                                       reshape(positions, 3, :))
     update_positions(system, new_positions)