support AtomsCalculators v0.2

Project.toml

@@ -36,10 +36,10 @@ ACE1x = "0.1.8"
 ACEbase = "0.4.3"
 ACEfit = "0.1.4"
 AtomsBase = "0.3"
-AtomsCalculators = "0.1.1"
+AtomsCalculators = "0.2"
 ChunkSplitters = "2"
 Folds = "0.2"
-Molly = "0.19, 0.20, 0.21"
+Molly = "0.21"
 NeighbourLists = "0.5"
 Reexport = "1"
 StaticArrays = "1"

src/atoms_calculators.jl

@@ -1,4 +1,7 @@
 
+AtomsCalculators.energy_unit(ace::ACEpotential) = ace.energy_unit
+AtomsCalculators.length_unit(ace::ACEpotential) = ace.length_unit
+
 
 AtomsCalculators.@generate_interface function AtomsCalculators.potential_energy(
     system,

test/Project.toml

@@ -5,7 +5,7 @@ ACEfit = "ad31a8ef-59f5-4a01-b543-a85c2f73e95c"
 AtomsBase = "a963bdd2-2df7-4f54-a1ee-49d51e6be12a"
 AtomsCalculators = "a3e0e189-c65a-42c1-833c-339540406eb1"
 ExtXYZ = "352459e4-ddd7-4360-8937-99dcb397b478"
-Molly = "aa0f7f06-fcc0-5ec4-a7f3-a573f33f9c4c"
+#Molly = "aa0f7f06-fcc0-5ec4-a7f3-a573f33f9c4c"
 Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d"
 UnitfulAtomic = "a7773ee8-282e-5fa2-be4e-bd808c38a91a"
 Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"

test/molly_tests.jl

@@ -0,0 +1,20 @@
+# This is not run at the moment due to Molly having only AtomsCalculators v0.1 support.
+# The plan is also to remove the extension in the future, but saving test here for now.
+
+using Molly
+
+@testset "Molly support" begin
+    pot = load_ace_model(fname_ace)
+    data = ExtXYZ.Atoms(read_frame(fname_xyz))
+
+    sys = Molly.System(data, pot)
+
+    @test ace_energy(pot, data)  ≈ Molly.potential_energy(sys)
+    @test all( ace_forces(pot, data) .≈ Molly.forces(sys) )
+
+    simulator = VelocityVerlet(
+        dt=1.0u"fs",
+        coupling=AndersenThermostat(300u"K", 1.0u"ps"),
+    )
+    simulate!(sys, simulator, 10)
+end 

test/runtests.jl

@@ -3,9 +3,8 @@ using ACE1
 using ACE1x
 using ACEfit
 using AtomsBase
-using AtomsCalculators.AtomsCalculatorsTesting
+using AtomsCalculators.Testing
 using ExtXYZ
-using Molly
 using Unitful
 using UnitfulAtomic
 using Test
@@ -150,22 +149,6 @@ end
     @test ace_fv[:virial] ≈ V
 end
 
-@testset "Molly support" begin
-    pot = load_ace_model(fname_ace)
-    data = ExtXYZ.Atoms(read_frame(fname_xyz))
-
-    sys = Molly.System(data, pot)
-
-    @test ace_energy(pot, data)  ≈ Molly.potential_energy(sys)
-    @test all( ace_forces(pot, data) .≈ Molly.forces(sys) )
-
-    simulator = VelocityVerlet(
-        dt=1.0u"fs",
-        coupling=AndersenThermostat(300u"K", 1.0u"ps"),
-    )
-    simulate!(sys, simulator, 10)
-end 
-
 
 @testset "ACEfit extension" begin
     data = ExtXYZ.load(fname_train)
@@ -219,7 +202,5 @@ end
     pot = load_ace_model(fname_ace)
     data = ExtXYZ.load(fname_xyz)
 
-    test_potential_energy(data, pot)
-    test_forces(data, pot)
-    test_virial(data, pot)
+    test_energy_forces_virial(data, pot)
 end