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

.github/workflows/build.yml

@@ -5,6 +5,19 @@ on:
     branches: [ unstable ]
   pull_request:
     branches: [ unstable ]
+  workflow_call:
+  workflow_dispatch:
+
+env:
+  CMAKE_C_COMPILER_LAUNCHER: ccache
+  CMAKE_CXX_COMPILER_LAUNCHER: ccache
+  CCACHE_COMPILERCHECK: content
+  CCACHE_BASEDIR: ${{ github.workspace }}
+  CCACHE_DIR: ${{ github.workspace }}/.ccache
+  CCACHE_MAXSIZE: 500M
+  CCACHE_SLOPPINESS: pch_defines,time_macros,include_file_mtime,include_file_ctime
+  CCACHE_COMPRESS: "1"
+  CCACHE_COMPRESSLEVEL: "1"
 
 jobs:
   build:
@@ -16,12 +29,19 @@ jobs:
           - {os: ubuntu-22.04, cc: gcc-12, cxx: g++-12}
           - {os: ubuntu-22.04, cc: clang-15, cxx: clang++-15}
           - {os: macos-12, cc: gcc-12, cxx: g++-12}
-          - {os: macos-12, cc: /usr/local/opt/llvm/bin/clang, cxx: /usr/local/opt/llvm/bin/clang++}
+          - {os: macos-12, cc: clang, cxx: clang++}
 
     runs-on: ${{ matrix.os }}
 
     steps:
-    - uses: actions/checkout@v2
+    - uses: actions/checkout@v4
+
+    - uses: actions/cache/restore@v3
+      with:
+        path: ${{ env.CCACHE_DIR }}
+        key: ccache-${{ matrix.os }}-${{ matrix.cc }}-${{ github.run_id }}
+        restore-keys:
+          ccache-${{ matrix.os }}-${{ matrix.cc }}-
 
     - name: Install ubuntu dependencies
       if: matrix.os == 'ubuntu-22.04'
@@ -30,6 +50,7 @@ jobs:
         sudo apt-get install lsb-release wget software-properties-common &&
         wget -O /tmp/llvm.sh https://apt.llvm.org/llvm.sh && sudo chmod +x /tmp/llvm.sh && sudo /tmp/llvm.sh 15 &&
         sudo apt-get install
+        ccache
         clang-15
         g++-12
         gfortran
@@ -63,13 +84,19 @@ jobs:
     - name: Install homebrew dependencies
       if: matrix.os == 'macos-12'
       run: |
-        brew install gcc@12 llvm boost fftw hdf5 open-mpi openblas
-        pip3 install mako numpy scipy mpi4py
-        pip3 install -r requirements.txt
+        brew install ccache gcc@12 llvm boost fftw hdf5 open-mpi openblas
+        mkdir $HOME/.venv
+        python3 -m venv $HOME/.venv/my_python
+        source $HOME/.venv/my_python/bin/activate
+        pip install mako numpy scipy mpi4py
+        pip install -r requirements.txt
+        echo "VIRTUAL_ENV=$VIRTUAL_ENV" >> $GITHUB_ENV
+        echo "PATH=$PATH" >> $GITHUB_ENV
 
     - name: add clang cxxflags
       if: ${{ contains(matrix.cxx, 'clang') }}
-      run:
+      run: |
+        echo "PATH=/usr/local/opt/llvm/bin:$PATH" >> $GITHUB_ENV
         echo "CXXFLAGS=-stdlib=libc++" >> $GITHUB_ENV
 
     - name: Build & Install TRIQS
@@ -96,7 +123,18 @@ jobs:
     - name: Test hartree_fock
       env:
         DYLD_FALLBACK_LIBRARY_PATH: /usr/local/opt/llvm/lib
+        OPENBLAS_NUM_THREADS: "1"
       run: |
         source $HOME/install/share/triqs/triqsvars.sh
         cd build
         ctest -j2 --output-on-failure
+
+    - name: ccache statistics
+      if: always()
+      run: ccache -sv
+
+    - uses: actions/cache/save@v3
+      if: always()
+      with:
+        path: ${{ env.CCACHE_DIR }}
+        key: ccache-${{ matrix.os }}-${{ matrix.cc }}-${{ github.run_id }}

CMakeLists.txt

@@ -21,6 +21,9 @@
 
 cmake_minimum_required(VERSION 3.20 FATAL_ERROR)
 cmake_policy(VERSION 3.20)
+if(POLICY CMP0144)
+  cmake_policy(SET CMP0144 NEW)
+endif()
 
 # ############
 # Define Project
@@ -41,7 +44,7 @@ if(NOT ${PROJECT_VERSION_MAJOR}.${PROJECT_VERSION_MINOR} VERSION_EQUAL ${TRIQS_V
   message(FATAL_ERROR "The ${PROJECT_NAME} version ${PROJECT_VERSION} is not compatible with TRIQS version ${TRIQS_VERSION}.")
 endif()
 
-# Default Install directory to TRIQS_ROOT if not given or invalid.
+# Default Install directory to TRIQS_ROOT if not given or when provided as relative path.
 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT OR (NOT IS_ABSOLUTE ${CMAKE_INSTALL_PREFIX}))
   message(STATUS "No install prefix given (or invalid). Defaulting to TRIQS_ROOT")
   set(CMAKE_INSTALL_PREFIX ${TRIQS_ROOT} CACHE PATH "default install path" FORCE)
@@ -85,6 +88,9 @@ if(Build_Tests)
   enable_testing()
 endif()
 
+# Provide GNU Installation directories
+include(GNUInstallDirs)
+
 # #############
 # Build Project
 

Dockerfile

@@ -2,9 +2,6 @@
 FROM flatironinstitute/triqs:unstable-ubuntu-clang
 ARG APPNAME=hartree_fock
 
-COPY requirements.txt /src/$APPNAME/requirements.txt
-RUN pip3 install -r /src/$APPNAME/requirements.txt
-
 COPY --chown=build . $SRC/$APPNAME
 WORKDIR $BUILD/$APPNAME
 RUN chown build .

Jenkinsfile

@@ -25,7 +25,7 @@ def platforms = [:]
 
 /****************** linux builds (in docker) */
 /* Each platform must have a cooresponding Dockerfile.PLATFORM in triqs/packaging */
-def dockerPlatforms = ["ubuntu-clang", "ubuntu-gcc"]
+def dockerPlatforms = ["ubuntu-clang", "ubuntu-gcc", "ubuntu-intel"]
 /* .each is currently broken in jenkins */
 for (int i = 0; i < dockerPlatforms.size(); i++) {
   def platform = dockerPlatforms[i]
@@ -42,10 +42,10 @@ for (int i = 0; i < dockerPlatforms.size(); i++) {
       if (platform == documentationPlatform)
         args = '-DBuild_Documentation=1'
       else if (platform == "sanitize")
-        args = '-DASAN=ON -DUBSAN=ON'
+        args = '-DASAN=ON -DUBSAN=ON -DCMAKE_BUILD_TYPE=RelWithDebInfo'
       def img = docker.build("flatironinstitute/${dockerName}:${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() {
+        img.inside("--shm-size=4gb") {
           sh "make -C \$BUILD/${projectName} test CTEST_OUTPUT_ON_FAILURE=1"
         }
       }
@@ -89,6 +89,7 @@ for (int i = 0; i < osxPlatforms.size(); i++) {
           "LD_LIBRARY_PATH=$hdf5/lib",
           "PYTHONPATH=$installDir/lib/python3.9/site-packages",
           "CMAKE_PREFIX_PATH=$venv/lib/cmake/triqs",
+          "VIRTUAL_ENV=$venv",
           "OMP_NUM_THREADS=2"]) {
         deleteDir()
         /* note: this is installing into the parent (triqs) venv (install dir), which is thus shared among apps and so not be completely safe */