AtomsCalculators support (#56)

* AtomsCalculators support * add combinations
ACEsuit · Nov 1, 2023 · 32b8727 · 32b8727
1 parent 2d6723e
commit 32b8727
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diff --git a/Project.toml b/Project.toml
@@ -8,6 +8,7 @@ ACE1 = "e3f9bc04-086e-409a-ba78-e9769fe067bb"
 ACE1x = "5cc4c08c-8782-4a30-af6d-550b302e9707"
 ACEbase = "14bae519-eb20-449c-a949-9c58ed33163e"
 AtomsBase = "a963bdd2-2df7-4f54-a1ee-49d51e6be12a"
+AtomsCalculators = "a3e0e189-c65a-42c1-833c-339540406eb1"
 ChunkSplitters = "ae650224-84b6-46f8-82ea-d812ca08434e"
 Distributed = "8ba89e20-285c-5b6f-9357-94700520ee1b"
 Folds = "41a02a25-b8f0-4f67-bc48-60067656b558"
@@ -34,6 +35,7 @@ ACE1x = "0.1.8"
 ACEbase = "0.4.3"
 ACEfit = "0.1.4"
 AtomsBase = "0.3"
+AtomsCalculators = "0.1.1"
 ChunkSplitters = "2"
 Folds = "0.2"
 Molly = "0.15, 0.16, 0.17, 0.18"

diff --git a/src/ACEmd.jl b/src/ACEmd.jl
@@ -6,6 +6,7 @@ import ACE1
 import ACE1x
 using ACEbase
 @reexport using AtomsBase
+using AtomsCalculators
 using ChunkSplitters
 using Folds
 @reexport using Folds: ThreadedEx, SequentialEx, DistributedEx
@@ -36,6 +37,7 @@ include("structs.jl")
 include("api.jl")
 include("backend.jl")
 include("utils.jl")
+include("atoms_calculators.jl")
 include("submodules/ASEhelper.jl")
 include("submodules/IPIprotocol.jl")
 

diff --git a/src/atoms_calculators.jl b/src/atoms_calculators.jl
@@ -0,0 +1,39 @@
+
+
+AtomsCalculators.@generate_interface function AtomsCalculators.potential_energy(
+    system,
+    calculator::ACEmd.ACEpotential;
+    kwargs...
+)
+    return ace_energy(calculator, system; kwargs...)
+end
+
+
+
+AtomsCalculators.@generate_interface function AtomsCalculators.forces(
+    system,
+    calculator::ACEmd.ACEpotential;
+    kwargs...
+)
+    return ace_forces(calculator, system; kwargs...)
+end
+
+
+
+AtomsCalculators.@generate_interface function AtomsCalculators.virial(
+    system,
+    calculator::ACEmd.ACEpotential;
+    kwargs...
+)
+    return ace_virial(calculator, system; kwargs...)
+end
+
+
+function AtomsCalculators.energy_forces(system, calculator::ACEpotential; kwargs...)
+    return ace_energy_forces(calculator, system;  kwargs...)
+end
+
+
+function AtomsCalculators.energy_forces_virial(system, calculator::ACEpotential; kwargs...)
+    return ace_energy_forces_virial(calculator, system;  kwargs...)
+end
diff --git a/test/Project.toml b/test/Project.toml
@@ -3,6 +3,7 @@ ACE1 = "e3f9bc04-086e-409a-ba78-e9769fe067bb"
 ACE1x = "5cc4c08c-8782-4a30-af6d-550b302e9707"
 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"
 Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d"

diff --git a/test/runtests.jl b/test/runtests.jl
@@ -3,6 +3,7 @@ using ACE1
 using ACE1x
 using ACEfit
 using AtomsBase
+using AtomsCalculators.AtomsCalculatorsTesting
 using ExtXYZ
 using Molly
 using Unitful
@@ -211,4 +212,14 @@ end
     @test size(a,1) != size(a1,1)
     @test length(y) != length(y1)
     @test length(w) != length(w1)
+end
+
+
+@testset "AtomsCalculators interface" begin
+    pot = load_ace_model(fname_ace)
+    data = ExtXYZ.load(fname_xyz)
+
+    test_potential_energy(data, pot)
+    test_forces(data, pot)
+    test_virial(data, pot)
 end