From b2d705b4a7b58ce2e42dcd357b0cd856f4e8fe9c Mon Sep 17 00:00:00 2001
From: Weishi Wang <41162655+frankwswang@users.noreply.github.com>
Date: Tue, 31 Dec 2024 19:07:32 -0500
Subject: [PATCH] Updated script list and dep list for v0.6 development.

---
 Project.toml   | 13 +++++++--
 src/Quiqbox.jl | 78 +++++++++++++++++++++++++++-----------------------
 2 files changed, 53 insertions(+), 38 deletions(-)

diff --git a/Project.toml b/Project.toml
index 7e78eab2..caa07e9a 100644
--- a/Project.toml
+++ b/Project.toml
@@ -3,33 +3,42 @@ uuid = "7cb8c394-fae1-4ab9-92f2-30189d7746cd"
 version = "0.5.9"
 
 [deps]
+AllocCheck = "9b6a8646-10ed-4001-bbdc-1d2f46dfbb1a"
+BenchmarkTools = "6e4b80f9-dd63-53aa-95a3-0cdb28fa8baf"
 Combinatorics = "861a8166-3701-5b0c-9a16-15d98fcdc6aa"
 DoubleFloats = "497a8b3b-efae-58df-a0af-a86822472b78"
 FastGaussQuadrature = "442a2c76-b920-505d-bb47-c5924d526838"
 ForwardDiff = "f6369f11-7733-5829-9624-2563aa707210"
+HCubature = "19dc6840-f33b-545b-b366-655c7e3ffd49"
 LBFGSB = "5be7bae1-8223-5378-bac3-9e7378a2f6e6"
 LRUCache = "8ac3fa9e-de4c-5943-b1dc-09c6b5f20637"
 LazyArrays = "5078a376-72f3-5289-bfd5-ec5146d43c02"
 LineSearches = "d3d80556-e9d4-5f37-9878-2ab0fcc64255"
 LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
+Plots = "91a5bcdd-55d7-5caf-9e0b-520d859cae80"
 Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7"
 SPGBox = "bf97046b-3e66-4aa0-9aed-26efb7fac769"
 SpecialFunctions = "276daf66-3868-5448-9aa4-cd146d93841b"
 Statistics = "10745b16-79ce-11e8-11f9-7d13ad32a3b2"
 TensorOperations = "6aa20fa7-93e2-5fca-9bc0-fbd0db3c71a2"
+Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
 
 [compat]
+AllocCheck = "0.2.0"
+BenchmarkTools = "1.5.0"
 Combinatorics = "1"
 Documenter = "1"
 DoubleFloats = "^1.2"
 FastGaussQuadrature = "1"
 ForwardDiff = "^0.10.25"
+HCubature = "1.7.0"
 LBFGSB = "0.4"
 LRUCache = "^1.6"
 LazyArrays = "^1.8"
 LineSearches = "^7.1.1"
 LinearAlgebra = "1"
 Optim = "1"
+Plots = "1.40.9"
 Printf = "1"
 QuadGK = "2"
 Random = "1"
@@ -39,7 +48,7 @@ Statistics = "1"
 Suppressor = "0.2"
 TensorOperations = "^4.0.5"
 Test = "1"
-julia = "^1.9"
+julia = "^1.11"
 libcint_jll = "5"
 
 [extras]
@@ -54,4 +63,4 @@ Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
 libcint_jll = "574b78ca-bebd-517c-801d-4735c93a9686"
 
 [targets]
-test = ["Documenter", "ForwardDiff", "LinearAlgebra", "Optim", "QuadGK", "Random", "Suppressor", "Test", "libcint_jll"]
\ No newline at end of file
+test = ["Documenter", "ForwardDiff", "LinearAlgebra", "Optim", "QuadGK", "Random", "Suppressor", "Test", "libcint_jll"]
diff --git a/src/Quiqbox.jl b/src/Quiqbox.jl
index c305f2a5..a88e7923 100644
--- a/src/Quiqbox.jl
+++ b/src/Quiqbox.jl
@@ -1,37 +1,43 @@
-module Quiqbox
-
-include("Types.jl")
-include("Traits.jl")
-
-include("Tools.jl")
-include("Formulae.jl")
-include("StringIO.jl")
-include("Exception.jl")
-include("ParallelUtils.jl")
-
-include("../lib/BasisSets/BasisSets.jl")
-
-# include("Library.jl")
-include("Lexicons.jl")
-include("Parameters.jl")
-include("Mapping.jl")
-include("Graphs.jl")
-
-include("Angular.jl")
-include("Spatial.jl")
-# include("Basis.jl")
-# include("HartreeFock.jl")
-# include("Differentiation.jl")
-# include("Box.jl")
-# include("Optimization.jl")
-# include("Matter.jl")
-# include("Overload.jl")
-
-# include("Integrals/Core.jl")
-# include("Integrals/OneBody.jl")
-# include("Integrals/TwoBody.jl")
-
-include("Behaviors.jl")
-
-include("Initialization.jl")
+module Quiqbox
+
+include("Types.jl")
+include("Traits.jl")
+include("Layout.jl")
+
+include("Tools.jl")
+# include("Formulae.jl")
+include("StringIO.jl")
+include("Exception.jl")
+include("ParallelUtils.jl")
+
+include("../lib/BasisSets/BasisSets.jl")
+
+# include("Library.jl")
+include("Lexicons.jl")
+include("Parameters.jl")
+include("Mapping.jl")
+include("Graphs.jl")
+
+include("Angular.jl")
+include("Spatial.jl")
+include("SpatialBasis.jl")
+# include("HartreeFock.jl")
+# include("Differentiation.jl")
+# include("Box.jl")
+# include("Optimization.jl")
+# include("Matter.jl")
+# include("Overload.jl")
+
+# include("Integrals/Core.jl")
+include("Integrals/Frameworks/OneBody.jl")
+include("Integrals/Frameworks/Numerical.jl")
+include("Integrals/GaussianOrbitals.jl")
+include("Integrals/Interface.jl")
+
+# include("Integrals/OneBody.jl")
+# include("Integrals/TwoBody.jl")
+
+include("Behaviors.jl")
+
+include("Initialization.jl")
 end
\ No newline at end of file