Bump version: 0.6.6 → 0.6.7

JuliaMolSim · Apr 14, 2023 · ff7f662 · ff7f662 · mfherbst · Apr 14, 2023
1 parent 6a8c25c
commit ff7f662
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Showing 4 changed files with 6 additions and 3 deletions.
diff --git a/.bumpversion.cfg b/.bumpversion.cfg
@@ -1,5 +1,5 @@
 [bumpversion]
-current_version = 0.6.6
+current_version = 0.6.7
 commit = True
 tag = False
 

diff --git a/Project.toml b/Project.toml
@@ -1,7 +1,7 @@
 name = "DFTK"
 uuid = "acf6eb54-70d9-11e9-0013-234b7a5f5337"
 authors = ["Michael F. Herbst <[email protected]>", "Antoine Levitt <[email protected]>"]
-version = "0.6.6"
+version = "0.6.7"
 
 [deps]
 AbstractFFTs = "621f4979-c628-5d54-868e-fcf4e3e8185c"

diff --git a/examples/gpu.jl b/examples/gpu.jl
@@ -14,4 +14,6 @@ model = model_PBE(lattice, atoms, positions)
 architecture = has_cuda() ? DFTK.GPU(CuArray) : DFTK.CPU()
 
 basis  = PlaneWaveBasis(model; Ecut=30, kgrid=(5, 5, 5), architecture)
-scfres = self_consistent_field(basis; tol=1e-2, solver=scf_damping_solver())
+# FIXME right now guess generation on the GPU is broken
+ρ = DFTK.to_device(architecture, guess_density(PlaneWaveBasis(model; basis.Ecut, basis.kgrid)))
+scfres = self_consistent_field(basis; tol=1e-2, solver=scf_damping_solver(), ρ)
diff --git a/test/gpu.jl b/test/gpu.jl
@@ -55,3 +55,4 @@ end
 # TODO meta GGA
 # TODO Aluminium with LdosMixing
 # TODO Anderson acceleration
+# TODO Norm-conserving pseudopotentials with non-linear core