Added exclamation mark to minimize_energy.

epfl-matmat · Jan 10, 2024 · 392342d · 392342d
1 parent 6b82707
commit 392342d
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Showing 6 changed files with 7 additions and 7 deletions.
diff --git a/examples/Al_supercell.jl b/examples/Al_supercell.jl
@@ -56,5 +56,5 @@ println("Initial regret $(energy_pert - energy_true).")
 
 optim_options = (f_tol=1e-6, iterations=6, show_trace=true)
 
-results = minimize_energy(al_supercell, calculator; optim_options...)
+results = minimize_energy!(al_supercell, calculator; optim_options...)
 println(results)
diff --git a/examples/H2.jl b/examples/H2.jl
@@ -29,6 +29,6 @@ calculator = DFTKCalculator(system; model_kwargs, basis_kwargs, scf_kwargs)
 solver = OptimizationOptimJL.LBFGS()
 optim_options = (f_tol=1e-32, iterations=20, show_trace=true)
 
-results = minimize_energy(system, calculator; solver=solver, optim_options...)
+results = minimize_energy!(system, calculator; solver=solver, optim_options...)
 println(results)
 @printf "Bond length: %3f bohrs.\n" norm(results.minimizer[1:end])
diff --git a/examples/H2_LJ.jl b/examples/H2_LJ.jl
@@ -20,5 +20,5 @@ lj = LennardJones(-1.17u"hartree", 0.743u"angstrom", 1, 1, 0.6u"nm")
 solver = OptimizationOptimJL.LBFGS()
 optim_options = (f_tol=1e-6, iterations=100, show_trace=false)
 
-results = minimize_energy(system, lj; solver=solver, optim_options...)
+results = minimize_energy!(system, lj; solver=solver, optim_options...)
 println("Bond length: $(norm(results.minimizer[1:3] - results.minimizer[4:end])).")
diff --git a/examples/TiAl_EmpiricalPotentials.jl b/examples/TiAl_EmpiricalPotentials.jl
@@ -22,5 +22,5 @@ system = AbstractSystem(data; particles)
 solver = OptimizationOptimJL.LBFGS()
 optim_options = (f_tol=1e-8, g_tol=1e-8, iterations=10, show_trace=true)
 
-results = minimize_energy(system, lj; solver=solver, optim_options...)
+results = minimize_energy!(system, lj; solver=solver, optim_options...)
 println(results)
diff --git a/src/optimization.jl b/src/optimization.jl
@@ -3,7 +3,7 @@
 # IMPORTANT: Note that we always work in cartesian coordinates.
 =#
 
-export minimize_energy
+export minimize_energy!
 
 
 """ 
@@ -35,7 +35,7 @@ function Optimization.OptimizationFunction(system, calculator; kwargs...)
     OptimizationFunction(f; grad=g!)
 end
 
-function minimize_energy(system, calculator; solver=Optim.LBFGS(), kwargs...)
+function minimize_energy!(system, calculator; solver=Optim.LBFGS(), kwargs...)
     # Use current system parameters as starting positions.
     x0 = austrip.(not_clamped_positions(system)) # Optim modifies x0 in-place, so need a mutable type.
     f_opt = OptimizationFunction(system, calculator)

diff --git a/test/geometry_optimization.jl b/test/geometry_optimization.jl
@@ -18,6 +18,6 @@
     solver = OptimizationOptimJL.LBFGS()
     optim_options = (f_tol=1e-6, iterations=4, show_trace=false)
 
-    results = minimize_energy(system, calculator; solver=solver, optim_options...)
+    results = minimize_energy!(system, calculator; solver=solver, optim_options...)
     @test isapprox(results.u[1], 0; atol=1e-5)
 end