Merge branch 'master' into svd_adjoint

.github/dependabot.yml

@@ -0,0 +1,7 @@
+# https://docs.github.com/github/administering-a-repository/configuration-options-for-dependency-updates
+version: 2
+updates:
+  - package-ecosystem: "github-actions"
+    directory: "/" # Location of package manifests
+    schedule:
+      interval: "weekly"

.github/workflows/ci.yml → .github/workflows/CI.yml

@@ -31,17 +31,20 @@ jobs:
           - x64
     steps:
       - uses: actions/checkout@v4
-      - uses: julia-actions/setup-julia@v1
+      - uses: julia-actions/setup-julia@v2
         with:
           version: ${{ matrix.version }}
           arch: ${{ matrix.arch }}
-      - uses: julia-actions/cache@v1
+      - uses: julia-actions/cache@v2
       - uses: julia-actions/julia-buildpkg@latest
       - uses: julia-actions/julia-runtest@latest
         env:
           JULIA_NUM_THREADS: 4
       - uses: julia-actions/julia-processcoverage@v1
-      - uses: codecov/codecov-action@v3
+      - uses: codecov/codecov-action@v4
+        if: always()
+        env:
+          CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}
         with:
           file: lcov.info
   test-nightly:
@@ -61,11 +64,11 @@ jobs:
           - x64
     steps:
       - uses: actions/checkout@v4
-      - uses: julia-actions/setup-julia@v1
+      - uses: julia-actions/setup-julia@v2
         with:
           version: ${{ matrix.version }}
           arch: ${{ matrix.arch }}
-      - uses: julia-actions/cache@v1
+      - uses: julia-actions/cache@v2
       - uses: julia-actions/julia-buildpkg@latest
       - uses: julia-actions/julia-runtest@latest
         env:

.github/workflows/CompatHelper.yml

@@ -0,0 +1,43 @@
+name: CompatHelper
+on:
+  schedule:
+    - cron: 0 0 * * *
+  workflow_dispatch:
+permissions:
+  contents: write
+  pull-requests: write
+jobs:
+  CompatHelper:
+    runs-on: ubuntu-latest
+    steps:
+      - name: Check if Julia is already available in the PATH
+        id: julia_in_path
+        run: which julia
+        continue-on-error: true
+      - name: Install Julia, but only if it is not already available in the PATH
+        uses: julia-actions/setup-julia@v2
+        with:
+          version: '1'
+          arch: ${{ runner.arch }}
+        if: steps.julia_in_path.outcome != 'success'
+      - name: "Add the General registry via Git"
+        run: |
+          import Pkg
+          ENV["JULIA_PKG_SERVER"] = ""
+          Pkg.Registry.add("General")
+        shell: julia --color=yes {0}
+      - name: "Install CompatHelper"
+        run: |
+          import Pkg
+          name = "CompatHelper"
+          uuid = "aa819f21-2bde-4658-8897-bab36330d9b7"
+          version = "3"
+          Pkg.add(; name, uuid, version)
+        shell: julia --color=yes {0}
+      - name: "Run CompatHelper"
+        run: |
+          import CompatHelper
+          CompatHelper.main()
+        shell: julia --color=yes {0}
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}

.github/workflows/docs.yml → .github/workflows/Documentation.yml

@@ -1,5 +1,9 @@
 name: Documentation
 
+permissions:
+  contents: write
+  pages: write
+
 on:
   push:
     branches:
@@ -8,6 +12,7 @@ on:
       - 'release-'
     tags: '*'
   pull_request:
+  workflow_dispatch:
 
 jobs:
   build:
@@ -31,5 +36,4 @@ jobs:
       - name: Build and deploy
         env:
           GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} # For authentication with GitHub Actions token
-          DOCUMENTER_KEY: ${{ secrets.DOCUMENTER_KEY }} # For authentication with SSH deploy key
         run: julia --project=docs/ docs/make.jl

.github/workflows/formatter.yml → .github/workflows/FormatCheck.yml

@@ -1,4 +1,4 @@
-name: format-check
+name: FormatCheck
 
 on:
   push:
@@ -35,7 +35,6 @@ jobs:
           julia  -e 'using Pkg; Pkg.add(PackageSpec(name="JuliaFormatter"))'
           julia  -e 'using JuliaFormatter; format(".", verbose=true)'
       - name: Format check
-        id: format
         run: |
           julia -e '
           out = Cmd(`git diff --name-only`) |> read |> String
@@ -45,23 +44,4 @@ jobs:
               @error "Some files have not been formatted !!!"
               write(stdout, out)
               exit(1)
-          end'
-          
-      - name: Create pull request
-        if: ${{ failure() && steps.format.conclusion == 'failure' }}
-        id: cpr
-        uses: peter-evans/create-pull-request@v3
-        with:
-          token: ${{ secrets.GITHUB_TOKEN }}
-          commit-message: Format .jl files
-          title: 'Automatic JuliaFormatter.jl run'
-          base: ${{ github.head_ref }}
-          branch: auto-juliaformatter-pr
-          delete-branch: true
-          labels: formatting, automated pr, no changelog
-
-      - name: Check outputs
-        if: ${{ success() && steps.cpr.conclusion == 'success' }}
-        run: |
-          echo "Pull Request Number - ${{ steps.cpr.outputs.pull-request-number }}"
-          echo "Pull Request URL - ${{ steps.cpr.outputs.pull-request-url }}"
+          end'

.github/workflows/TagBot.yml

@@ -0,0 +1,34 @@
+name: TagBot
+
+on:
+  issue_comment:
+    types:
+      - created
+  workflow_dispatch:
+    inputs:
+      lookback:
+        default: 3
+
+permissions:
+  actions: read
+  checks: read
+  contents: write
+  deployments: read
+  issues: read
+  discussions: read
+  packages: read
+  pages: read
+  pull-requests: read
+  repository-projects: read
+  security-events: read
+  statuses: read
+
+jobs:
+  TagBot:
+    if: github.event_name == 'workflow_dispatch' || github.actor == 'JuliaTagBot'
+    runs-on: ubuntu-latest
+    steps:
+      - uses: JuliaRegistries/TagBot@v1
+        with:
+          token: ${{ secrets.GITHUB_TOKEN }}
+          ssh: ${{ secrets.DOCUMENTER_KEY }}

.gitignore

@@ -1,3 +1,4 @@
 docs/build
 Manifest.toml
 examples/.ipynb_checkpoints
+.vscode/

LICENSE

@@ -0,0 +1,21 @@
+MIT License
+
+Copyright (c) 2024 QuantumGroup@UGent
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

Project.toml

@@ -1,25 +1,43 @@
 name = "PEPSKit"
 uuid = "52969e89-939e-4361-9b68-9bc7cde4bdeb"
-authors = ["maarten <maarten.vandamme@ugent.be>"]
+authors = ["Maarten Vandamme", "Paul Brehmer", "Lander Burgelman", "Rui-Zhen Huang", "Daan Maertens", "Lukas Devos <lukas.devos@ugent.be"]
 version = "0.1.0"
 
 [deps]
 Accessors = "7d9f7c33-5ae7-4f3b-8dc6-eff91059b697"
 ChainRulesCore = "d360d2e6-b24c-11e9-a2a3-2a2ae2dbcce4"
-ChainRulesTestUtils = "cdddcdb0-9152-4a09-a978-84456f9df70a"
+Compat = "34da2185-b29b-5c13-b0c7-acf172513d20"
 KrylovKit = "0b1a1467-8014-51b9-945f-bf0ae24f4b77"
 LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
 MPSKit = "bb1c41ca-d63c-52ed-829e-0820dda26502"
-MPSKitModels = "ca635005-6f8c-4cd1-b51d-8491250ef2ab"
 OptimKit = "77e91f04-9b3b-57a6-a776-40b61faaebe0"
-Parameters = "d96e819e-fc66-5662-9728-84c9c7592b0a"
 Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7"
+Random = "9a3f8284-a2c9-5f02-9a11-845980a1fd5c"
+Statistics = "10745b16-79ce-11e8-11f9-7d13ad32a3b2"
 TensorKit = "07d1fe3e-3e46-537d-9eac-e9e13d0d4cec"
 VectorInterface = "409d34a3-91d5-4945-b6ec-7529ddf182d8"
 Zygote = "e88e6eb3-aa80-5325-afca-941959d7151f"
 
 [compat]
+Accessors = "0.1"
+ChainRulesCore = "1.0"
+Compat = "3.46, 4.2"
+KrylovKit = "0.6, 0.7, 0.8"
+LinearAlgebra = "1"
 MPSKit = "0.10"
+OptimKit = "0.3"
+Printf = "1"
+Statistics = "1"
 TensorKit = "0.12"
 VectorInterface = "0.4"
+Zygote = "0.6"
 julia = "1.6"
+
+[extras]
+SafeTestsets = "1bc83da4-3b8d-516f-aca4-4fe02f6d838f"
+Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
+ChainRulesTestUtils = "cdddcdb0-9152-4a09-a978-84456f9df70a"
+FiniteDifferences = "26cc04aa-876d-5657-8c51-4c34ba976000"
+
+[targets]
+test = ["Test", "SafeTestsets", "ChainRulesTestUtils", "FiniteDifferences"]

README.md

@@ -1,20 +1,67 @@
 <picture>
-    <source media="(prefers-color-scheme: dark)" srcset="https://github.com/quantumghent/PEPSKit.jl/blob/master/docs/src/assets/logo-dark.svg">
-    <img alt="PEPSKit.jl logo" src="https://github.com/quantumghent/PEPSKit.jl/blob/master/docs/src/assets/logo.svg" width="150">
+    <source media="(prefers-color-scheme: dark)" srcset="https://github.com/QuantumKitHub/PEPSKit.jl/blob/master/docs/src/assets/logo-dark.svg">
+    <img alt="PEPSKit.jl logo" src="https://github.com/QuantumKitHub/PEPSKit.jl/blob/master/docs/src/assets/logo.svg" width="150">
 </picture>
 
-# PepsKit.jl
+# PEPSKit.jl
 
 [![docs][docs-dev-img]][docs-dev-url] ![CI][ci-url] [![codecov][codecov-img]][codecov-url]
 
 [docs-dev-img]: https://img.shields.io/badge/docs-dev-blue.svg
-[docs-dev-url]: https://quantumghent.github.io/PEPSKit.jl/dev/
+[docs-dev-url]: https://QuantumKitHub.github.io/PEPSKit.jl/dev/
 
-[codecov-img]: https://codecov.io/gh/quantumghent/PEPSKit.jl/branch/master/graph/badge.svg
-[codecov-url]: https://codecov.io/gh/quantumghent/PEPSKit.jl
+[codecov-img]: https://codecov.io/gh/QuantumKitHub/PEPSKit.jl/graph/badge.svg?token=1OBDY03SUP
+[codecov-url]: https://codecov.io/gh/QuantumKitHub/PEPSKit.jl
 
-[ci-url]: https://github.com/quantumghent/PEPSKit.jl/workflows/CI/badge.svg
+[ci-url]: https://github.com/QuantumKitHub/PEPSKit.jl/workflows/CI/badge.svg
 
 **Tools for working with projected entangled-pair states**
 
-It contracts, it optimizes, it may be broken at any point.
+It contracts, it optimizes, it may break.
+
+## Installation
+
+The package can be installed through the Julia general registry, via the package manager:
+
+```julia-repl
+pkg> add PEPSKit
+```
+
+## Quickstart
+
+After following the installation process, it should now be possible to load the packages and start simulating.
+For example, in order to obtain the groundstate of the 2D Heisenberg model, we can use the following code:
+
+```julia
+using TensorKit, PEPSKit, KrylovKit, OptimKit
+
+# constructing the Hamiltonian:
+Jx, Jy, Jz = (-1, 1, -1) # sublattice rotation to obtain single-site unit cell
+physical_space = ComplexSpace(2)
+T = ComplexF64
+σx = TensorMap(T[0 1; 1 0], physical_space, physical_space)
+σy = TensorMap(T[0 im; -im 0], physical_space, physical_space)
+σz = TensorMap(T[1 0; 0 -1], physical_space, physical_space)
+H = (Jx * σx ⊗ σx) + (Jy * σy ⊗ σy) + (Jz * σz ⊗ σz)
+Heisenberg_hamiltonian = NLocalOperator{NearestNeighbor}(H / 4)
+
+# configuring the parameters
+D = 2
+chi = 20
+ctm_alg = CTMRG(; trscheme = truncdim(chi), tol=1e-20, miniter=4, maxiter=100, verbosity=1)
+opt_alg = PEPSOptimize(;
+    boundary_alg=ctm_alg,
+    optimizer=LBFGS(4; maxiter=100, gradtol=1e-4, verbosity=2),
+    gradient_alg=GMRES(; tol=1e-6, maxiter=100),
+    reuse_env=true,
+    verbosity=2,
+)
+
+# ground state search
+state = InfinitePEPS(2, D)
+ctm = leading_boundary(CTMRGEnv(state; Venv=ComplexSpace(chi)), state, ctm_alg)
+result = fixedpoint(state, Heisenberg_hamiltonian, opt_alg, ctm)
+
+@show result.E # -0.6625...
+```
+

docs/Project.toml

@@ -1,5 +1,6 @@
 [deps]
 Documenter = "e30172f5-a6a5-5a46-863b-614d45cd2de4"
+PEPSKit = "52969e89-939e-4361-9b68-9bc7cde4bdeb"
 
 [compat]
 Documenter = "0.27"

docs/make.jl

@@ -25,4 +25,4 @@ makedocs(;
     ],
 )
 
-deploydocs(; repo="https://github.com/quantumghent/PEPSKit.jl.git")
+deploydocs(; repo="https://github.com/QuantumKitHub/PEPSKit.jl.git")

docs/src/examples/index.md

@@ -1 +1 @@
-Coming soon.
+For now, refer to the [examples folder](https://github.com/QuantumKitHub/PEPSKit.jl/tree/master/examples) on GitHub.