qupled 0.0.2__tar.gz → 0.0.4__tar.gz

qupled-0.0.4/.clang-format

@@ -0,0 +1,190 @@
+---
+Language:        Cpp
+# BasedOnStyle:  LLVM
+AccessModifierOffset: -2
+AlignAfterOpenBracket: Align
+AlignArrayOfStructures: None
+AlignConsecutiveMacros: None
+AlignConsecutiveAssignments: None
+AlignConsecutiveBitFields: None
+AlignConsecutiveDeclarations: None
+AlignEscapedNewlines: Right
+AlignOperands:   Align
+AlignTrailingComments: true
+AllowAllArgumentsOnNextLine: true
+AllowAllParametersOfDeclarationOnNextLine: true
+AllowShortEnumsOnASingleLine: true
+AllowShortBlocksOnASingleLine: Always
+AllowShortCaseLabelsOnASingleLine: true
+AllowShortFunctionsOnASingleLine: All
+AllowShortLambdasOnASingleLine: All
+AllowShortIfStatementsOnASingleLine: WithoutElse
+AllowShortLoopsOnASingleLine: false
+AlwaysBreakAfterDefinitionReturnType: None
+AlwaysBreakAfterReturnType: None
+AlwaysBreakBeforeMultilineStrings: false
+AlwaysBreakTemplateDeclarations: Yes
+AttributeMacros:
+  - __capability
+BinPackArguments: false
+BinPackParameters: false
+BraceWrapping:
+  AfterCaseLabel:  false
+  AfterClass:      false
+  AfterControlStatement: Never
+  AfterEnum:       false
+  AfterFunction:   false
+  AfterNamespace:  false
+  AfterObjCDeclaration: false
+  AfterStruct:     false
+  AfterUnion:      false
+  AfterExternBlock: false
+  BeforeCatch:     false
+  BeforeElse:      false
+  BeforeLambdaBody: false
+  BeforeWhile:     false
+  IndentBraces:    false
+  SplitEmptyFunction: true
+  SplitEmptyRecord: true
+  SplitEmptyNamespace: true
+BreakBeforeBinaryOperators: None
+BreakBeforeConceptDeclarations: true
+BreakBeforeBraces: Attach
+BreakBeforeInheritanceComma: false
+BreakInheritanceList: BeforeColon
+BreakBeforeTernaryOperators: true
+BreakConstructorInitializersBeforeComma: false
+BreakConstructorInitializers: BeforeColon
+BreakAfterJavaFieldAnnotations: false
+BreakStringLiterals: true
+ColumnLimit:     80
+CommentPragmas:  '^ IWYU pragma:'
+QualifierAlignment: Leave
+CompactNamespaces: false
+ConstructorInitializerIndentWidth: 4
+ContinuationIndentWidth: 4
+Cpp11BracedListStyle: true
+DeriveLineEnding: true
+DerivePointerAlignment: false
+DisableFormat:   false
+EmptyLineAfterAccessModifier: Always
+EmptyLineBeforeAccessModifier: Always
+ExperimentalAutoDetectBinPacking: false
+PackConstructorInitializers: Never
+BasedOnStyle:    ''
+ConstructorInitializerAllOnOneLineOrOnePerLine: false
+AllowAllConstructorInitializersOnNextLine: true
+FixNamespaceComments: true
+ForEachMacros:
+  - foreach
+  - Q_FOREACH
+  - BOOST_FOREACH
+IfMacros:
+  - KJ_IF_MAYBE
+IncludeBlocks:   Preserve
+IncludeCategories:
+  - Regex:           '^"(llvm|llvm-c|clang|clang-c)/'
+    Priority:        2
+    SortPriority:    0
+    CaseSensitive:   false
+  - Regex:           '^(<|"(gtest|gmock|isl|json)/)'
+    Priority:        3
+    SortPriority:    0
+    CaseSensitive:   false
+  - Regex:           '.*'
+    Priority:        1
+    SortPriority:    0
+    CaseSensitive:   false
+IncludeIsMainRegex: '(Test)?$'
+IncludeIsMainSourceRegex: ''
+IndentAccessModifiers: false
+IndentCaseLabels: false
+IndentCaseBlocks: false
+IndentGotoLabels: true
+IndentPPDirectives: None
+IndentExternBlock: AfterExternBlock
+IndentRequires:  false
+IndentWidth:     2
+IndentWrappedFunctionNames: false
+InsertTrailingCommas: None
+JavaScriptQuotes: Leave
+JavaScriptWrapImports: true
+KeepEmptyLinesAtTheStartOfBlocks: true
+LambdaBodyIndentation: Signature
+MacroBlockBegin: ''
+MacroBlockEnd:   ''
+MaxEmptyLinesToKeep: 1
+NamespaceIndentation: All
+ObjCBinPackProtocolList: Auto
+ObjCBlockIndentWidth: 2
+ObjCBreakBeforeNestedBlockParam: true
+ObjCSpaceAfterProperty: false
+ObjCSpaceBeforeProtocolList: true
+PenaltyBreakAssignment: 2
+PenaltyBreakBeforeFirstCallParameter: 19
+PenaltyBreakComment: 300
+PenaltyBreakFirstLessLess: 120
+PenaltyBreakOpenParenthesis: 0
+PenaltyBreakString: 1000
+PenaltyBreakTemplateDeclaration: 10
+PenaltyExcessCharacter: 1000000
+PenaltyReturnTypeOnItsOwnLine: 60
+PenaltyIndentedWhitespace: 0
+PointerAlignment: Right
+PPIndentWidth:   -1
+ReferenceAlignment: Pointer
+ReflowComments:  true
+RemoveBracesLLVM: false
+SeparateDefinitionBlocks: Leave
+ShortNamespaceLines: 1
+SortIncludes:    CaseSensitive
+SortJavaStaticImport: Before
+SortUsingDeclarations: true
+SpaceAfterCStyleCast: false
+SpaceAfterLogicalNot: false
+SpaceAfterTemplateKeyword: true
+SpaceBeforeAssignmentOperators: true
+SpaceBeforeCaseColon: false
+SpaceBeforeCpp11BracedList: false
+SpaceBeforeCtorInitializerColon: true
+SpaceBeforeInheritanceColon: true
+SpaceBeforeParens: ControlStatements
+SpaceBeforeParensOptions:
+  AfterControlStatements: true
+  AfterForeachMacros: true
+  AfterFunctionDefinitionName: false
+  AfterFunctionDeclarationName: false
+  AfterIfMacros:   true
+  AfterOverloadedOperator: false
+  BeforeNonEmptyParentheses: false
+SpaceAroundPointerQualifiers: Default
+SpaceBeforeRangeBasedForLoopColon: true
+SpaceInEmptyBlock: false
+SpaceInEmptyParentheses: false
+SpacesBeforeTrailingComments: 1
+SpacesInAngles:  Never
+SpacesInConditionalStatement: false
+SpacesInContainerLiterals: true
+SpacesInCStyleCastParentheses: false
+SpacesInLineCommentPrefix:
+  Minimum:         1
+  Maximum:         -1
+SpacesInParentheses: false
+SpacesInSquareBrackets: false
+SpaceBeforeSquareBrackets: false
+BitFieldColonSpacing: Both
+Standard:        Latest
+StatementAttributeLikeMacros:
+  - Q_EMIT
+StatementMacros:
+  - Q_UNUSED
+  - QT_REQUIRE_VERSION
+TabWidth:        8
+UseCRLF:         false
+UseTab:          Never
+WhitespaceSensitiveMacros:
+  - STRINGIZE
+  - PP_STRINGIZE
+  - BOOST_PP_STRINGIZE
+  - NS_SWIFT_NAME
+  - CF_SWIFT_NAME

qupled-0.0.4/.github/workflows/build-and-test-linux-mpi.yml

@@ -0,0 +1,62 @@
+name: Build & Test (Linux-MPI)
+
+on:
+  workflow_call:
+    inputs:
+      upload-artifact:
+        required: true
+        type: string
+      build-version:
+        required: false
+        type: string
+        default: ""
+
+env:
+  PYTHON_VENV_ROOT: ${{ github.workspace }}/python-venv
+
+jobs:
+
+  build_and_test:
+
+    runs-on: ubuntu-latest
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v2
+
+    - name: Set up Python
+      uses: actions/setup-python@v4
+      with:
+        python-version: "3.10"
+
+    - name: Install dependencies
+      run: |
+        sudo apt-get update
+        sudo apt-get install -y cmake libboost-all-dev libopenmpi-dev libgsl-dev libomp-dev libfmt-dev python3-dev
+        python3 -m venv ${PYTHON_VENV_ROOT}
+
+    - name: Set build version
+      if: ${{ inputs.build-version != '' }}
+      run: |
+        BUILD_VERSION=${{ inputs.build-version }}
+        sed -i "s/^version = \".*\"/version = \"${BUILD_VERSION}\"/" pyproject.toml
+
+    - name: Build
+      run: |
+        source ${PYTHON_VENV_ROOT}/bin/activate
+        pip3 install --upgrade pip
+        pip3 install build setuptools
+        ./devtool build
+
+    - name: Tests
+      run: |
+        source ${PYTHON_VENV_ROOT}/bin/activate
+        pip3 install tox
+        ./devtool test
+
+    - name: Upload artifact
+      if: ${{ success() && inputs.upload-artifact == 'true' }}
+      uses: actions/upload-artifact@v4
+      with:
+        name: qupled-linux-mpi
+        path: dist

qupled-0.0.4/.github/workflows/build-and-test-linux.yml

@@ -0,0 +1,63 @@
+name: Build & Test (Linux)
+
+on:
+  workflow_call:
+    inputs:
+      upload-artifact:
+        required: true
+        type: string
+      build-version:
+        required: false
+        type: string
+        default: ""
+
+env:
+  PYTHON_VENV_ROOT: ${{ github.workspace }}/python-venv
+
+jobs:
+
+  build_and_test:
+
+    runs-on: ubuntu-latest
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v2
+
+    - name: Set up Python
+      uses: actions/setup-python@v4
+      with:
+        python-version: "3.10"
+
+    - name: Install dependencies
+      run: |
+        sudo apt-get update
+        sudo apt-get install -y cmake libboost-all-dev libgsl-dev libomp-dev libfmt-dev python3-dev
+        python3 -m venv ${PYTHON_VENV_ROOT}
+        pip3 install --upgrade pip
+
+    - name: Set build version
+      if: ${{ inputs.build-version != '' }}
+      run: |
+        BUILD_VERSION=${{ inputs.build-version }}
+        sed -i "s/^version = \".*\"/version = \"${BUILD_VERSION}\"/" pyproject.toml
+
+    - name: Build
+      run: |
+        source ${PYTHON_VENV_ROOT}/bin/activate
+        pip3 install --upgrade pip
+        pip3 install build setuptools
+        ./devtool build --nompi
+
+    - name: Tests
+      run: |
+        source ${PYTHON_VENV_ROOT}/bin/activate
+        pip3 install tox
+        ./devtool test
+
+    - name: Upload artifact
+      if: ${{ success() && inputs.upload-artifact == 'true' }}
+      uses: actions/upload-artifact@v4
+      with:
+        name: qupled-linux
+        path: dist

qupled-0.0.4/.github/workflows/build-and-test-macos-mpi.yml

@@ -0,0 +1,64 @@
+name: Build & Test (macOS-MPI)
+
+on:
+  workflow_call:
+    inputs:
+      upload-artifact:
+        required: true
+        type: string
+      build-version:
+        required: false
+        type: string
+        default: ""
+
+env:
+  PYTHON_VENV_ROOT: ${{ github.workspace }}/python-venv
+
+jobs:
+
+  build_and_test:
+
+    runs-on: macos-latest
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v2
+
+    - name: Set up Python
+      uses: actions/setup-python@v4
+      with:
+        python-version: "3.12"
+
+    - name: Install dependencies
+      run: |
+        brew update
+        brew install cmake gsl libomp openmpi fmt boost-python3
+        python3 -m venv ${PYTHON_VENV_ROOT}
+        pip3 install --upgrade pip
+
+    - name: Set build version
+      if: ${{ inputs.build-version != '' }}
+      run: |
+        BUILD_VERSION=${{ inputs.build-version }}
+        sed -i "" "s/^version = \".*\"/version = \"${BUILD_VERSION}\"/" pyproject.toml
+
+    - name: Build
+      run: |
+        source ${PYTHON_VENV_ROOT}/bin/activate
+        export OpenMP_ROOT=$(brew --prefix)/opt/libomp
+        pip3 install --upgrade pip
+        pip3 install build setuptools
+        ./devtool build
+
+    - name: Tests
+      run: |
+        source ${PYTHON_VENV_ROOT}/bin/activate
+        pip3 install tox
+        ./devtool test
+
+    - name: Upload artifact
+      if: ${{ success() && inputs.upload-artifact == 'true' }}
+      uses: actions/upload-artifact@v4
+      with:
+        name: qupled-macos-mpi
+        path: dist

qupled-0.0.4/.github/workflows/build-and-test-macos.yml

@@ -0,0 +1,63 @@
+name: Build & Test (macOS)
+
+on:
+  workflow_call:
+    inputs:
+      upload-artifact:
+        required: true
+        type: string
+      build-version:
+        required: false
+        type: string
+        default: ""
+
+env:
+  PYTHON_VENV_ROOT: ${{ github.workspace }}/python-venv
+
+jobs:
+
+  build_and_test:
+
+    runs-on: macos-latest
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v2
+
+    - name: Set up Python
+      uses: actions/setup-python@v4
+      with:
+        python-version: "3.12"
+
+    - name: Install dependencies
+      run: |
+        brew update
+        brew install cmake gsl libomp fmt boost-python3
+        python3 -m venv ${PYTHON_VENV_ROOT}
+
+    - name: Set build version
+      if: ${{ inputs.build-version != '' }}
+      run: |
+        BUILD_VERSION=${{ inputs.build-version }}
+        sed -i "" "s/^version = \".*\"/version = \"${BUILD_VERSION}\"/" pyproject.toml
+
+    - name: Build
+      run: |
+        source ${PYTHON_VENV_ROOT}/bin/activate
+        pip3 install --upgrade pip
+        pip3 install build setuptools
+        export OpenMP_ROOT=$(brew --prefix)/opt/libomp	
+        ./devtool build --nompi
+
+    - name: Tests
+      run: |
+        source ${PYTHON_VENV_ROOT}/bin/activate
+        pip3 install tox
+        ./devtool test
+
+    - name: Upload artifact
+      if: ${{ success() && inputs.upload-artifact == 'true' }}
+      uses: actions/upload-artifact@v4
+      with:
+        name: qupled-macos
+        path: dist

qupled-0.0.4/.github/workflows/build-and-test.yml

@@ -0,0 +1,28 @@
+name: Build & Test
+
+on:
+  push:
+  pull_request:
+    branches:
+      - master
+  
+jobs:
+  linux:
+    uses: ./.github/workflows/build-and-test-linux.yml
+    with:
+      upload-artifact: false
+
+  macos:
+    uses: ./.github/workflows/build-and-test-macos.yml
+    with:
+      upload-artifact: false
+
+  linux-MPI:
+    uses: ./.github/workflows/build-and-test-linux-mpi.yml
+    with:
+      upload-artifact: false
+
+  macos-MPI:
+    uses: ./.github/workflows/build-and-test-macos-mpi.yml
+    with:
+      upload-artifact: false

qupled-0.0.4/.github/workflows/formatting.yml

@@ -0,0 +1,33 @@
+name: Code Formatting
+
+on:
+  push:
+  pull_request:
+
+jobs:
+  format:
+    runs-on: ubuntu-latest
+
+    steps:
+      - name: Checkout repository
+        uses: actions/checkout@v2
+        
+      - name: Set up Python
+        uses: actions/setup-python@v2
+        with:
+          python-version: '3.12'
+
+      - name: Install dependencies
+        run: |
+          pip3 install --upgrade pip
+          pip3 install black # Install Black for Python formatting
+          sudo apt update
+          sudo apt-get install clang-format
+
+      - name: Check Python formatting
+        run: black --check .
+          
+      - name: Check C++ formatting
+        run: | 
+          find . -name "*.cpp" | xargs clang-format --style=file --dry-run -Werror
+          find . -name "*.hpp" | xargs clang-format --style=file --dry-run -Werror

qupled-0.0.4/.github/workflows/release.yml

@@ -0,0 +1,51 @@
+name: Release
+
+on:
+  push:
+    tags:
+      - 'v*'
+
+env:
+  PYTHON_VENV_ROOT: ${{ github.workspace }}/python-venv
+
+jobs:
+
+  build-and-test-linux:
+    uses: ./.github/workflows/build-and-test-linux-mpi.yml
+    with:
+      upload-artifact: true
+      build-version: ${GITHUB_REF#refs/tags/v}
+
+  build-and-test-macos:
+    uses: ./.github/workflows/build-and-test-macos-mpi.yml
+    with:
+      upload-artifact: true
+      build-version: ${GITHUB_REF#refs/tags/v}
+
+  publish:
+
+   runs-on: ubuntu-latest
+   needs: [build-and-test-linux, build-and-test-macos]
+
+   steps:
+
+   - name: Download linux package
+     uses: actions/download-artifact@v4
+     with:
+       name: qupled-linux-mpi
+       path: qupled-linux-mpi
+
+   - name: Set up Python environment
+     run: |
+       python3 -m venv ${PYTHON_VENV_ROOT}
+       source ${PYTHON_VENV_ROOT}/bin/activate
+       pip3 install --upgrade pip
+       pip3 install twine
+
+   - name: Publish to PyPI
+     env:
+       TWINE_USERNAME: ${{ secrets.PYPI_USERNAME }}
+       TWINE_PASSWORD: ${{ secrets.PYPI_PASSWORD }}
+     run: |
+       source ${PYTHON_VENV_ROOT}/bin/activate
+       twine upload --non-interactive qupled-linux-mpi/*.tar.gz

qupled-0.0.4/.gitignore

@@ -0,0 +1,10 @@
+*~
+*#
+Makefile
+docs/_build
+*.DS_Store
+*__pycache__
+*.vscode
+.tox
+dist
+qupled.egg-info

qupled-0.0.4/.readthedocs.yaml

@@ -0,0 +1,17 @@
+# Required
+version: 2
+
+# Set the version of Python and other tools you might need
+build:
+  os: ubuntu-22.04
+  tools:
+    python: "3.11"
+
+# Build documentation in the docs/ directory with Sphinx
+sphinx:
+   configuration: docs/conf.py
+
+# Optionally declare the Python requirements required to build your docs
+python:
+   install:
+   - requirements: docs/requirements.txt

qupled-0.0.4/CMakeLists.txt

@@ -0,0 +1,2 @@
+# Add subdirectories
+add_subdirectory(qupled/native/src)