build based on ce14127

JuliaMolSim · Nov 30, 2024 · 99e826b · 99e826b
1 parent d3b3c77
commit 99e826b
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Showing 807 changed files with 193,827 additions and 20,668 deletions.
diff --git a/dev/.documenter-siteinfo.json b/dev/.documenter-siteinfo.json
@@ -1 +1 @@
-{"documenter":{"julia_version":"1.9.4","generation_timestamp":"2023-12-25T09:10:55","documenter_version":"1.1.2"}}
+{"documenter":{"julia_version":"1.11.1","generation_timestamp":"2024-11-30T15:44:59","documenter_version":"1.5.0"}}
diff --git a/dev/Artifacts.toml b/dev/Artifacts.toml
diff --git a/dev/Project.toml b/dev/Project.toml
@@ -2,12 +2,15 @@
 ASEconvert = "3da9722f-58c2-4165-81be-b4d7253e8fd2"
 Artifacts = "56f22d72-fd6d-98f1-02f0-08ddc0907c33"
 AtomsBase = "a963bdd2-2df7-4f54-a1ee-49d51e6be12a"
+AtomsBuilder = "f5cc8831-eeb7-4288-8d9f-d6c1ddb77004"
+AtomsCalculators = "a3e0e189-c65a-42c1-833c-339540406eb1"
 AtomsIO = "1692102d-eeb4-4df9-807b-c9517f998d44"
 AtomsIOPython = "9e4c859b-2281-48ef-8059-f50fe53c37b0"
 Brillouin = "23470ee3-d0df-4052-8b1a-8cbd6363e7f0"
 DFTK = "acf6eb54-70d9-11e9-0013-234b7a5f5337"
 Documenter = "e30172f5-a6a5-5a46-863b-614d45cd2de4"
 ForwardDiff = "f6369f11-7733-5829-9624-2563aa707210"
+GeometryOptimization = "673bf261-a53d-43b9-876f-d3c1fc8329c2"
 IterativeSolvers = "42fd0dbc-a981-5370-80f2-aaf504508153"
 JLD2 = "033835bb-8acc-5ee8-8aae-3f567f8a3819"
 JSON3 = "0f8b85d8-7281-11e9-16c2-39a750bddbf1"
@@ -19,7 +22,8 @@ Literate = "98b081ad-f1c9-55d3-8b20-4c87d4299306"
 Optim = "429524aa-4258-5aef-a3af-852621145aeb"
 Pkg = "44cfe95a-1eb2-52ea-b672-e2afdf69b78f"
 Plots = "91a5bcdd-55d7-5caf-9e0b-520d859cae80"
-PyCall = "438e738f-606a-5dbb-bf0a-cddfbfd45ab0"
+Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7"
+PseudoPotentialData = "5751a51d-ac76-4487-a056-413ecf6fbe19"
 StaticArrays = "90137ffa-7385-5640-81b9-e52037218182"
 TimerOutputs = "a759f4b9-e2f1-59dc-863e-4aeb61b1ea8f"
 Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d"
@@ -29,4 +33,8 @@ WriteVTK = "64499a7a-5c06-52f2-abe2-ccb03c286192"
 wannier90_jll = "c5400fa0-8d08-52c2-913f-1e3f656c1ce9"
 
 [compat]
-Documenter = "~1.1"
+AtomsBuilder = "0.1"
+AtomsCalculators = "0.2"
+Documenter = "~1.5"
+GeometryOptimization = "0.1"
+PseudoPotentialData = "0.2.0"
diff --git a/dev/api/index.html b/dev/api/index.html
diff --git a/dev/assets/0_pregenerate.jl b/dev/assets/0_pregenerate.jl
@@ -25,10 +25,10 @@ let
         println("----------------------------------------------------")
         a = 5.0
         lattice   = a * Matrix(I, 3, 3)
-        atoms     = [ElementPsp(:Si; psp)]
+        atoms     = [ElementPsp(:Si, psp)]
         positions = [zeros(3)]
 
-        model = model_LDA(lattice, atoms, positions; temperature=1e-2)
+        model = model_DFT(lattice, atoms, positions; functionals=LDA(), temperature=1e-2)
         basis = PlaneWaveBasis(model; Ecut, kgrid=[8, 8, 8])
         self_consistent_field(basis; tol=1e-8)
     end
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		@@ -1 +1 @@
		{"documenter":{"julia_version":"1.9.4","generation_timestamp":"2023-12-25T09:10:55","documenter_version":"1.1.2"}}
		{"documenter":{"julia_version":"1.11.1","generation_timestamp":"2024-11-30T15:44:59","documenter_version":"1.5.0"}}