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Support AtomsCalculators v0.2 #72

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Jul 10, 2024
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Support AtomsCalculators v0.2 #72

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4 changes: 2 additions & 2 deletions Project.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -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"
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3 changes: 3 additions & 0 deletions src/atoms_calculators.jl
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@@ -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,
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2 changes: 1 addition & 1 deletion test/Project.toml
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Expand Up @@ -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"
20 changes: 20 additions & 0 deletions test/molly_tests.jl
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Original file line number Diff line number Diff line change
@@ -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
23 changes: 2 additions & 21 deletions test/runtests.jl
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Expand Up @@ -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
Expand Down Expand Up @@ -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)
Expand Down Expand Up @@ -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
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