Merge pull request #32 from JuliaMolSim/co/fwd-ver

Versions Cleanup

Author: cortner

.github/workflows/CI.yml

@@ -21,6 +21,8 @@ jobs:
         version:
           - '1.9'
           - '1.10'
+          - '1.11'
+          - '1.12'
           - '1'
         os:
           - ubuntu-latest

Project.toml

@@ -1,6 +1,6 @@
 name = "EmpiricalPotentials"
 uuid = "38527215-9240-4c91-a638-d4250620c9e2"
-version = "0.2.4"
+version = "0.2.5"
 
 [deps]
 AtomsBase = "a963bdd2-2df7-4f54-a1ee-49d51e6be12a"
@@ -18,7 +18,7 @@ AtomsBase = "0.5"
 AtomsCalculators = "0.2"
 AtomsCalculatorsUtilities = "0.1.7"
 Bumper = "0.6, 0.7"
-ForwardDiff = "0.10"
+ForwardDiff = "0.10, 1"
 LinearAlgebra = "1"
 NeighbourLists = "0.5.6"
 StaticArrays = "1.7.0"

test/test_sw.jl

@@ -1,5 +1,6 @@
 
 # using Pkg; Pkg.activate(@__DIR__() * "/..")
+# using TestEnv; TestEnv.activate()
 
 ##
 
@@ -8,7 +9,7 @@ using AtomsCalculators, EmpiricalPotentials, AtomsCalculatorsUtilities,
       AtomsBuilder 
 
 using AtomsBase: AbstractSystem
-using LinearAlgebra: dot, norm, I 
+using LinearAlgebra: dot, norm, I, Symmetric
 using AtomsCalculators: potential_energy, forces
 using EmpiricalPotentials: cutoff_radius, StillingerWeber
 ACT = AtomsCalculatorsUtilities.Testing
@@ -24,7 +25,7 @@ D = JSON.parsefile(joinpath(@__DIR__(), "data", "test_sw.json"))
 tests = D["tests"]
 
 # the argument t should be a tests[i]
-function read_test(t::Dict)
+function read_test(t::AbstractDict)
    Rs = SVector{3, Float64}.(t["Rs"])
    Zs = Int.(t["Zs"])
    z0 = Int(t["z0"])
@@ -118,7 +119,7 @@ for t in tests
    P = convert_blockmat(Pblock)
    @test P' ≈ P 
    # compute spectrum and check it is what we expect 
-   λ = eigvals(P)
+   λ = real.(eigvals(Symmetric(P)))
    # rotation-invariance should give three zero eigenvalues 
    # but with innerstab = 0.1 those become 0.1. The tests show that 
    # this is not true which must mean that the precon is not 
@@ -127,4 +128,3 @@ for t in tests
    # but at least all evals must be >= 0.1 enforced by construction 
    @test all(λ .>= 0.1 - sqrt(eps(Float64)))
 end
-