Merge remote-tracking branch 'app4triqs-remote/python_only' into unstable

# Conflicts:
#	.github/workflows/build.yml
#	CMakeLists.txt
#	Jenkinsfile
#	LICENSE.txt
#	README.md
#	doc/about.rst
#	doc/documentation.rst
#	doc/index.rst
#	packaging/CMakeLists.txt
#	python/app4triqs/CMakeLists.txt
#	python/app4triqs/__init__.py
#	share/cmake/CMakeLists.txt
#	test/python/Basic.py
#	test/python/CMakeLists.txt

Author: Wentzell

.gitattributes

@@ -0,0 +1,4 @@
+*.cxx linguist-generated
+*.hxx linguist-generated
+*.h5 linguist-generated
+*.dat linguist-generated

.github/workflows/build.yml

@@ -25,13 +25,16 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        os:  [ubuntu-24.04, macos-15]
-        cxx: [g++, clang++]
+        include:
+          - { os: ubuntu-24.04, cxx: clang++-20 }
+          - { os: ubuntu-24.04, cxx: g++-14 }
+          - { os: macos-15, cxx: clang++ }
+          - { os: macos-15, cxx: g++ }
 
     runs-on: ${{ matrix.os }}
 
     steps:
-    - uses: actions/checkout@v4
+    - uses: actions/checkout@v6
 
     - uses: actions/cache/restore@v4
       with:
@@ -40,15 +43,7 @@ jobs:
         restore-keys: |
           ccache-${{ matrix.os }}-${{ matrix.cxx }}-
 
-    - name: Set cxx variables
-      run: |
-        if [[ ${{ matrix.os }} == 'macos-15' && ${{ matrix.cxx }} == 'g++' ]]; then
-          echo "CXX=g++-15" >> $GITHUB_ENV
-        else
-          echo "CXX=${{ matrix.cxx }}" >> $GITHUB_ENV
-        fi
-
-    - name: Install ubuntu dependencies
+    - name: Set up Linux environment
       if: ${{ contains(matrix.os, 'ubuntu') }}
       run: >
         sudo apt-get update &&
@@ -57,16 +52,15 @@ jobs:
         ccache
         cmake
         ninja-build
-        clang
-        clang-tools
+        clang-20
+        clang-tools-20
         g++
         gfortran
         hdf5-tools
         libboost-dev
-        libclang-dev
-        libc++-dev
-        libc++abi-dev
-        libomp-dev
+        libomp-20-dev
+        libc++-20-dev
+        libc++abi-20-dev
         libfftw3-dev
         libgfortran5
         libgmp-dev
@@ -77,48 +71,58 @@ jobs:
         openmpi-bin
         openmpi-common
         openmpi-doc
-        python3-clang
         python3-dev
         python3-mako
         python3-matplotlib
         python3-mpi4py
         python3-numpy
         python3-pip
         python3-scipy
-        python3-ipython
+        python3-ipython &&
+        echo "CXX=${{ matrix.cxx }}" >> $GITHUB_ENV
 
-    - name: Set up virtualenv
+    - name: Set up Python venv
       run: |
-        mkdir -p $HOME/.venv
+        # --system-site-packages exposes apt- (Linux) / brew- (macOS) installed mpi4py/numpy/scipy
         python3 -m venv --system-site-packages $HOME/.venv/my_python
-        source $HOME/.venv/my_python/bin/activate
-        echo "VIRTUAL_ENV=$VIRTUAL_ENV" >> $GITHUB_ENV
-        echo "PATH=$PATH" >> $GITHUB_ENV
+        echo "VIRTUAL_ENV=$HOME/.venv/my_python" >> $GITHUB_ENV
+        echo "$HOME/.venv/my_python/bin"         >> $GITHUB_PATH
 
-    - name: Install homebrew dependencies
+    - name: Set up macOS environment
       if: ${{ contains(matrix.os, 'macos') }}
       run: |
         brew update
-        brew install ccache gcc llvm boost fftw hdf5 open-mpi openblas gsl
+        brew install ccache gcc llvm libomp boost fftw hdf5 open-mpi openblas gsl
+        # Set CXX from the matrix; for gcc, resolve unversioned 'g++' to whatever g++-NN Homebrew installed
+        CXX=${{ matrix.cxx }}
+        if [[ $CXX == g++ ]]; then
+          CXX=$(basename "$(ls $(brew --prefix)/bin/g++-* | sort -V | tail -1)")
+        fi
+        echo "CXX=$CXX" >> $GITHUB_ENV
         pip install mako numpy scipy mpi4py
         pip install -r requirements.txt
         echo "PATH=$(brew --prefix llvm)/bin:$(brew --prefix gcc)/bin:$PATH" >> $GITHUB_ENV
         echo "PYTHONPATH=$(brew --prefix llvm)/lib/python3.13/site-packages" >> $GITHUB_ENV
         echo "SDKROOT=$(xcrun --show-sdk-path)" >> $GITHUB_ENV
-        echo "LDFLAGS=-L$(brew --prefix llvm)/lib/c++ -L/opt/homebrew/opt/llvm/lib/unwind -lunwind" >> $GITHUB_ENV
+        echo "CPPFLAGS=-I$(brew --prefix libomp)/include $CPPFLAGS" >> $GITHUB_ENV
+        echo "LDFLAGS=-L$(brew --prefix libomp)/lib -L$(brew --prefix llvm)/lib/c++ -L/opt/homebrew/opt/llvm/lib/unwind -lunwind" >> $GITHUB_ENV
         echo "LAPACK_ROOT=$(brew --prefix openblas)" >> $GITHUB_ENV
 
     - name: Add clang CXXFLAGS
-      if: ${{ matrix.cxx == 'clang++' }}
+      if: ${{ contains(matrix.cxx, 'clang') }}
       run: |
         echo "CXXFLAGS=-stdlib=libc++" >> $GITHUB_ENV
 
     - name: Build & Install TRIQS
       env:
         TRIQS_BRANCH: ${{ github.event_name == 'pull_request' && github.base_ref || github.ref_name }}
       run: |
+        git ls-remote --exit-code --heads https://github.com/TRIQS/triqs "$TRIQS_BRANCH" > /dev/null 2>&1 || TRIQS_BRANCH=unstable
         git clone https://github.com/TRIQS/triqs --branch "$TRIQS_BRANCH"
-        cmake -S triqs -B triqs/build -G Ninja -DBuild_Tests=OFF -DCMAKE_INSTALL_PREFIX=$HOME/install
+        cmake -S triqs -B triqs/build -G Ninja \
+          -DPython_EXECUTABLE=$VIRTUAL_ENV/bin/python \
+          -DBuild_Tests=OFF \
+          -DCMAKE_INSTALL_PREFIX=$HOME/install
         cmake --build triqs/build --target install --verbose
 
     - name: Build omegamaxent_interface

.github/workflows/publish-to-pypi.yml

@@ -0,0 +1,64 @@
+name: Publish to PyPI
+
+on:
+  push:
+    tags:
+      - '[0-9]+.[0-9]+.[0-9]+'
+      - '[0-9]+.[0-9]+.[0-9]+rc[0-9]+'
+
+jobs:
+  build:
+    name: Build distribution 📦
+    runs-on: ubuntu-latest
+    container:   # we have to provide a working triqs installation to make the cmake step work
+      image: flatironinstitute/triqs:${{github.ref_name}}
+
+    steps:
+    - uses: actions/checkout@v4
+    - name: Set up Python
+      uses: actions/setup-python@v4
+      with:
+        python-version: "3.x"
+    - name: Install pypa/build
+      run: >-
+        python3 -m
+        pip install
+        build toml
+        --user
+    - name: prepare python distribution
+      run: |
+        mkdir build && cd build 
+        cmake ../
+        cp packaging/pypi/* ../
+        mv python/omegamaxent_interface/version.py ../python/omegamaxent_interface/version.py
+        rm ../python/omegamaxent_interface/version.py.in
+    - name: Build a binary wheel and a source tarball
+      run: python3 -m build
+    - name: Store the distribution packages
+      uses: actions/upload-artifact@v3
+      with:
+        name: python-package-distributions
+        path: dist/
+
+  publish-to-pypi:
+    name: Publish PyPI 🐍
+    needs:
+    - build
+    runs-on: ubuntu-latest
+    environment:
+      name: pypi
+      url: https://pypi.org/p/omegamaxent_interface
+    permissions:
+      id-token: write  # IMPORTANT: mandatory for trusted publishing
+
+    steps:
+    - name: Download all the dists
+      uses: actions/download-artifact@v3
+      with:
+        name: python-package-distributions
+        path: dist/
+    - name: Publish distribution 📦 to PyPI
+      uses: pypa/gh-action-pypi-publish@release/v1
+      with:
+        skip-existing: true # skip if version name package already exists on pypi
+

CMakeLists.txt

@@ -20,7 +20,7 @@
 #
 # ##############################################################################
 
-cmake_minimum_required(VERSION 3.20 FATAL_ERROR)
+cmake_minimum_required(VERSION 3.22 FATAL_ERROR)
 cmake_policy(VERSION ${CMAKE_VERSION})
 
 # ############
@@ -29,7 +29,7 @@ project(omegamaxent_interface VERSION 4.0.0 LANGUAGES CXX)
 get_directory_property(IS_SUBPROJECT PARENT_DIRECTORY)
 
 # ############
-# Load TRIQS and CPP2PY
+# Load TRIQS
 find_package(TRIQS 4.0 REQUIRED)
 
 # Get the git hash & print status
@@ -69,7 +69,7 @@ endif()
 
 # Python Support
 if(NOT TRIQS_WITH_PYTHON_SUPPORT)
-  message(FATAL_ERROR "TRIQS was installed without Python support. Cannot build the Python Interface. Disable the build with -DPythonSupport=OFF")
+  message(FATAL_ERROR "TRIQS was installed without Python support. TRIQS Python support is required.")
 endif()
 
 # Documentation
@@ -79,46 +79,19 @@ option(Build_Documentation "Build documentation" OFF)
 option(Build_Tests "Build tests" ON)
 if(Build_Tests)
   enable_testing()
+  # When built as a dependency of a project configured with the LLVM sanitizers
+  # (-DASAN/-DUBSAN), our Python tests load that project's instrumented TRIQS
+  # libraries and need the sanitizer runtime preloaded. Locate it here so that
+  # SANITIZER_RT_PRELOAD is populated before the test commands are registered.
+  # No-op in a standalone build, where ASAN/UBSAN are unset.
+  if(ASAN)
+    find_package(sanitizer REQUIRED COMPONENTS asan)
+  endif()
+  if(UBSAN)
+    find_package(sanitizer REQUIRED COMPONENTS ubsan)
+  endif()
 endif()
 
-# ############
-# Global Compilation Settings
-
-# Build static libraries by default
-option(BUILD_SHARED_LIBS "Enable compilation of shared libraries" OFF)
-
-# Export the list of compile-commands into compile_commands.json
-set(CMAKE_EXPORT_COMPILE_COMMANDS ON)
-
-# Disable compiler extensions
-set(CMAKE_CXX_EXTENSIONS OFF)
-
-# Provide additional debugging information for Debug builds
-add_compile_options($<$<CONFIG:Debug>:-ggdb3>)
-
-# Create an Interface target for compiler warnings
-add_library(${PROJECT_NAME}_warnings INTERFACE)
-target_compile_options(${PROJECT_NAME}_warnings
-  INTERFACE
-    -Wall
-    -Wextra
-    -Wfloat-conversion
-    -Wpedantic
-    -Wno-sign-compare
-    $<$<CXX_COMPILER_ID:GNU>:-Wno-comma-subscript>
-    $<$<CXX_COMPILER_ID:GNU>:-Wno-psabi> # Disable notes about ABI changes
-    $<$<CXX_COMPILER_ID:GNU>:-Wshadow=local>
-    $<$<CXX_COMPILER_ID:GNU>:-Wno-attributes>
-    $<$<CXX_COMPILER_ID:GNU>:-Wno-deprecated-declarations>
-    $<$<CXX_COMPILER_ID:AppleClang,Clang,IntelLLVM>:-Wno-deprecated-comma-subscript>
-    $<$<CXX_COMPILER_ID:AppleClang,Clang,IntelLLVM>:-Wno-unknown-warning-option>
-    $<$<CXX_COMPILER_ID:AppleClang,Clang,IntelLLVM>:-Wshadow>
-    $<$<CXX_COMPILER_ID:AppleClang,Clang,IntelLLVM>:-Wno-gcc-compat>
-    $<$<CXX_COMPILER_ID:AppleClang,Clang,IntelLLVM>:-Wno-c++20-extensions>
-    $<$<CXX_COMPILER_ID:AppleClang,Clang,IntelLLVM>:-Wno-c++20-compat>
-    $<$<CXX_COMPILER_ID:IntelLLVM>:-Wno-tautological-constant-compare>
-)
-
 # Provide GNU Installation directories
 include(GNUInstallDirs)
 
@@ -153,7 +126,7 @@ endif()
 # Additional configuration files
 add_subdirectory(share)
 
-# add packaging for automatic Versioning
+# add packaging for automatic versioning
 add_subdirectory(packaging)
 
 # #############

Dockerfile

@@ -5,11 +5,12 @@ ARG APPNAME=omegamaxent_interface
 RUN apt-get install -y libgsl-dev || yum install -y gsl-devel
 
 COPY --chown=build . $SRC/$APPNAME
-WORKDIR $BUILD/$APPNAME
-RUN chown build .
-USER build
+RUN mkdir $BUILD/$APPNAME && chown build $BUILD/$APPNAME
+
 ARG BUILD_ID
 ARG CMAKE_ARGS
+USER build
+WORKDIR $BUILD/$APPNAME
 RUN cmake $SRC/$APPNAME -DTRIQS_ROOT=${INSTALL} $CMAKE_ARGS && make -j4 || make -j1 VERBOSE=1
 USER root
 RUN make install

Jenkinsfile

@@ -4,7 +4,7 @@ def dockerName = projectName.toLowerCase();
 /* which platform to build documentation on */
 def documentationPlatform = "ubuntu-clang"
 /* depend on triqs upstream branch/project */
-def triqsBranch = env.CHANGE_TARGET ?: env.BRANCH_NAME
+def triqsBranch = "unstable"
 def triqsProject = '/TRIQS/triqs/' + triqsBranch.replaceAll('/', '%2F')
 /* whether to keep and publish the results */
 def keepInstall = !env.BRANCH_NAME.startsWith("PR-")
@@ -41,9 +41,9 @@ for (int i = 0; i < dockerPlatforms.size(); i++) {
       /* build and tag */
       def args = ''
       if (platform == documentationPlatform)
-        args = '-DBuild_Documentation=1'
+        args += ' -DBuild_Documentation=ON'
       else if (platform == "sanitize")
-        args = '-DASAN=ON -DUBSAN=ON -DCMAKE_BUILD_TYPE=RelWithDebInfo'
+        args += ' -DASAN=ON -DUBSAN=ON -DCMAKE_BUILD_TYPE=RelWithDebInfo'
       def img = docker.build("flatironjenkins/${dockerName}:${env.BRANCH_NAME}-${env.STAGE_NAME}", "--build-arg APPNAME=${projectName} --build-arg BUILD_ID=${env.BUILD_TAG} --build-arg CMAKE_ARGS='${args}' .")
       catchError(buildResult: 'UNSTABLE', stageResult: 'UNSTABLE') {
         img.inside("--shm-size=4gb") {

LICENSE.txt

@@ -1,4 +1,4 @@
-omegamaxent_interface - An example application using triqs and cpp2py
+omegamaxent_interface - An example application using triqs
 
 Copyright (C) 2017-2018, N. Wentzell, O. Parcollet
 Copyright (C) 2018-2019, The Simons Foundation

deps/CMakeLists.txt

@@ -46,22 +46,3 @@ else()
     message(WARNING "For builds with llvm sanitizers (ASAN/UBSAN) it is recommended to use -DBuild_Deps=Always to avoid false positives.")
   endif()
 endif()
-
-# -- Cpp2Py --
-if(PythonSupport OR (NOT IS_SUBPROJECT AND Build_Documentation))
-  external_dependency(Cpp2Py
-    GIT_REPO https://github.com/TRIQS/cpp2py
-    VERSION 3.3
-    GIT_TAG main
-    BUILD_ALWAYS
-    EXCLUDE_FROM_ALL
-  )
-endif()
-
-# -- GTest --
-external_dependency(GTest
-  GIT_REPO https://github.com/google/googletest
-  GIT_TAG main
-  BUILD_ALWAYS
-  EXCLUDE_FROM_ALL
-)

doc/CMakeLists.txt

@@ -1,3 +1,15 @@
+# Fail early if a doc dependency is missing (import names, not distribution names)
+find_package(Python COMPONENTS Interpreter REQUIRED)
+
+foreach(_module numpydoc nbsphinx myst_parser linkify_it sphinx_rtd_theme matplotlib)
+  execute_process(
+    COMMAND ${Python_EXECUTABLE} -c "import ${_module}"
+    RESULT_VARIABLE _rc OUTPUT_QUIET ERROR_QUIET)
+  if(_rc)
+    message(FATAL_ERROR "Building the documentation requires the python module '${_module}' (see requirements.txt).")
+  endif()
+endforeach()
+
 # Generate the sphinx config file
 configure_file(${CMAKE_CURRENT_SOURCE_DIR}/conf.py.in ${CMAKE_CURRENT_BINARY_DIR}/conf.py @ONLY)
 

doc/ChangeLog.md

@@ -1,5 +1,3 @@
-(changelog)=
-
 # Changelog
 
 ## Version 3.3.0