Fix #26 and add complete AC v0.2 interface with tests (#28)

* #26

* Complete AC v0.4 interface and tests

* #26 fix possible type stability issue

Project.toml

@@ -16,7 +16,7 @@ Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d"
 [compat]
 AtomsBase = "0.3, 0.4"
 AtomsCalculators = "0.2"
-AtomsCalculatorsUtilities = "0.1.0"
+AtomsCalculatorsUtilities = "0.1.3"
 Bumper = "0.6, 0.7"
 ForwardDiff = "0.10"
 LinearAlgebra = "1"

src/lennardjones.jl

@@ -47,8 +47,8 @@ cutoff_radius(V::LennardJones) = V.rcut * length_unit(V)
 function eval_pair(V::LennardJones, r, z1, z2)
     iz1 = _z2i(V.zlist, z1)
     iz2 = _z2i(V.zlist, z2)
-    if iz1 == 0 || iz1 == 0 || r > V.rcut
-        return zero(_fltype(V))
+    if iz1 == 0 || iz2 == 0 || r > V.rcut
+        return zero( promote_type(_fltype(V), typeof(r)) )
     end
 
     _lj(s) = s^12 - 2 * s^6

src/morse.jl

@@ -45,8 +45,8 @@ cutoff_radius(V::Morse) = V.rcut * length_unit(V)
 function eval_pair(V::Morse, r, z1, z2)
     iz1 = _z2i(V.zlist, z1)
     iz2 = _z2i(V.zlist, z2)
-    if iz1 == 0 || iz1 == 0 || r > V.rcut
-        return zero(_fltype(V))
+    if iz1 == 0 || iz2 == 0 || r > V.rcut
+        return zero( promote_type(_fltype(V), typeof(r)) )
     end
 
     _m(s) = exp(-2 * s) - 2 * exp(-s)

test/test_lennardjones.jl

@@ -9,6 +9,7 @@ using AtomsCalculators, EmpiricalPotentials, AtomsCalculatorsUtilities,
 
 using LinearAlgebra: dot, norm, I 
 using AtomsCalculators: potential_energy, forces
+using AtomsCalculators.Testing
 using EmpiricalPotentials: cutoff_radius, LennardJones 
 ACT = AtomsCalculatorsUtilities.Testing
 
@@ -41,12 +42,13 @@ lj = LennardJones(emins, rmins, rcut)
 
 function rand_struct(nrep) 
    sys = rattle!(bulk(:Al, cubic=true) * nrep, 0.1u"Å")
-   return randz!(sys, [ :Al => 0.5, :Cu => 0.5 ])
+   # Add an element that is not in the potential to see that it is ignored
+   return randz!(sys, [ :Al => 0.5, :Cu => 0.4, :Sn => 0.1 ])
 end 
 
 sys = rand_struct(2)
-@test potential_energy(sys, lj) isa Unitful.Energy
-@test forces(sys, lj) isa Vector{<: SVector{3, <: Unitful.Force}}
+
+test_energy_forces_virial(sys, lj)
 
 for sys in [ rand_struct(1), rand_struct(2), rand_struct(2) ]
    @test all( ACT.fdtest(sys, lj; rattle = 0.01u"Å", verbose=false) )

test/test_morse.jl

@@ -9,6 +9,7 @@ using AtomsCalculators, EmpiricalPotentials, AtomsCalculatorsUtilities,
 
 using LinearAlgebra: dot, norm, I 
 using AtomsCalculators: potential_energy, forces
+using AtomsCalculators.Testing
 using EmpiricalPotentials: cutoff_radius, LennardJones 
 ACT = AtomsCalculatorsUtilities.Testing
 
@@ -38,12 +39,13 @@ V = Morse(params, rcut)
 
 function rand_struct_morse(nrep) 
    sys = rattle!(bulk(:Al, cubic=true) * nrep, 0.1u"Å")
-   return randz!(sys, [ :Al => 0.5, :Cu => 0.5 ])
+   # Add an element that is not in the potential to see that it is ignored
+   return randz!(sys, [ :Al => 0.5, :Cu => 0.4, :Sn => 0.1 ])
 end 
 
 sys = rand_struct_morse(2)
-@test potential_energy(sys, V) isa Unitful.Energy
-@test forces(sys, V) isa Vector{<: SVector{3, <: Unitful.Force}}
+
+test_energy_forces_virial(sys, V)
 
 for sys in [ rand_struct_morse(1), rand_struct_morse(2), rand_struct_morse(2) ]
    @test all( ACT.fdtest(sys, V; rattle = 0.01u"Å", verbose=false) )