Merge pull request #1 from cesmix-mit/dev

update for InteratomicPotentials v0.2 compatibility
cesmix-mit · May 7, 2022 · 12e9957 · 12e9957
2 parents 0f848c4 + fc2ec2b
commit 12e9957
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Showing 5 changed files with 25 additions and 10 deletions.
diff --git a/.DS_Store b/.DS_Store
diff --git a/.gitignore b/.gitignore
@@ -0,0 +1,15 @@
+*.jl.cov
+*.jl.*.cov
+*.jl.mem
+
+# generated docs
+docs/build/
+docs/src/generated/
+
+Manifest.toml
+
+# LAMMPS artifacts
+log.lammps
+
+# macOS
+.DS_Store
diff --git a/src/InteratomicBasisPotentials.jl b/src/InteratomicBasisPotentials.jl
@@ -1,7 +1,7 @@
 module InteratomicBasisPotentials
 
 using InteratomicPotentials
-using StaticArrays 
+using StaticArrays
 using LinearAlgebra
 using AtomsBase
 using Unitful
@@ -19,5 +19,5 @@ export RPI, RPIParams, get_rpi # ACE
 
 # Export Basis set evaluations 
 export evaluate_basis, evaluate_basis_d, evaluate_basis_v, evaluate_full
-export energy_and_force, virial_stress
+
 end # module
diff --git a/src/basis_potentials.jl b/src/basis_potentials.jl
@@ -4,15 +4,15 @@ abstract type BasisParameters end
 ################################################################################
 # InteratomicPotentials API implmentations for basis potentials
 ################################################################################
-import InteratomicPotentials.energy_and_force
-import InteratomicPotentials.virial_stress
-function InteratomicPotentials.energy_and_force(A::AbstractSystem, p::BasisPotential)
+import InteratomicPotentials: energy_and_force, virial_stress, ENERGY_UNIT, FORCE_UNIT
+
+function energy_and_force(A::AbstractSystem, p::BasisPotential)
     B, dB, _ = evaluate_full(A, p.basis_params)
-    e = sum(B) ⋅ p.coefficients
-    f = [SVector{3}(di' * p.coefficients) for di in dB]
+    e = sum(B) ⋅ p.coefficients * ENERGY_UNIT
+    f = [SVector{3}(di' * p.coefficients) for di in dB] * FORCE_UNIT
     (; e, f)
 end
 
 function virial_stress(A::AbstractSystem, p::BasisPotential)
-    sum(SVector{6}(di ⋅ p.coefficients) for di in evaluate_basis_v(A, p.basis_params))
+    sum(SVector{6}(di ⋅ p.coefficients) for di in evaluate_basis_v(A, p.basis_params)) * ENERGY_UNIT
 end
diff --git a/test/SNAP/snap_test_single_element.jl b/test/SNAP/snap_test_single_element.jl
@@ -83,5 +83,5 @@ end
 @test sum(vB[3] - reshape(vA[:, 3], :, 6)) < 1e-5
 
 
-@test isa(potential_energy(system, SNAP(ones(num_coeffs), snap) ), Float64)
-@test isa(force(system, SNAP(ones(num_coeffs), snap)), AbstractVector{<:SVector{3,<:AbstractFloat}})
+@test isa(potential_energy(system, SNAP(ones(num_coeffs), snap)), Unitful.Energy)
+@test isa(force(system, SNAP(ones(num_coeffs), snap)), AbstractVector{<:SVector{3,<:Unitful.Force}})