Dev/fortran

.github/workflows/build.yml

@@ -0,0 +1,215 @@
+name: Build
+
+on: [push, pull_request]
+
+defaults:
+  run:
+    shell: bash
+
+jobs:
+  build:
+    name: ${{ matrix.compiler }}-${{ matrix.version }} (${{ matrix.os }})
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ macos-14, macos-15, macos-15-intel, macos-26, ubuntu-24.04 ]
+        compiler: [ gfortran ]
+        version: [ 13, 14, 15 ] # Julienne supports GFortran 13+
+        extra_flags: [ -g -O3 ]
+
+        include:
+
+          # --- LLVM flang coverage ---
+
+          - os: macos-14
+            compiler: flang
+            version: 21
+          - os: macos-15
+            compiler: flang
+            version: 21
+
+          # https://hub.docker.com/r/snowstep/llvm/tags
+          - os: ubuntu-24.04
+            compiler: flang
+            version: latest
+            container: snowstep/llvm:noble
+          - os: ubuntu-22.04
+            compiler: flang
+            version: latest
+            container: snowstep/llvm:jammy
+
+          # https://hub.docker.com/r/phhargrove/llvm-flang/tags
+          - os: ubuntu-24.04
+            compiler: flang
+            version: 21
+            network: smp
+            container: phhargrove/llvm-flang:21.1.0-latest
+          - os: ubuntu-24.04
+            compiler: flang
+            version: 20
+            container: phhargrove/llvm-flang:20.1.0-latest
+          - os: ubuntu-24.04
+            compiler: flang
+            version: 19
+            extra_flags: -g -mmlir -allow-assumed-rank -O3
+            container: phhargrove/llvm-flang:19.1.1-latest
+
+          # --- Intel coverage ---
+
+          # Intel provides two docker packages with Intel Fortran.
+          # The first is very compact, but lacks Intel C++:
+          #   https://hub.docker.com/r/intel/fortran-essentials/tags
+          #   This can be used with GNU C/C++
+          # The second includes Intel C++ and tons of other stuff,
+          # hence is much larger and can lead to slower container load:
+          #   https://hub.docker.com/r/intel/oneapi-hpckit/tags
+
+          # Julienne requires 2025.2.0 or later
+          - os: ubuntu-24.04
+            compiler: ifx-gcc
+            version: latest
+            container: intel/fortran-essentials:latest
+
+          - os: ubuntu-24.04
+            compiler: ifx
+            version: 2025.2.2
+            container: intel/oneapi-hpckit:2025.2.2-0-devel-ubuntu24.04
+
+          - os: ubuntu-24.04
+            compiler: ifx-gcc
+            version: 2025.2.0
+            container: intel/fortran-essentials:2025.2.0-0-devel-ubuntu24.04
+
+    container:
+      image: ${{ matrix.container }}
+
+    env:
+      COMPILER_VERSION: ${{ matrix.version }}
+      FC: ${{ matrix.compiler }}
+      FFLAGS: ${{ matrix.extra_flags }}
+      FPM_FLAGS:  --profile release --verbose
+
+    steps:
+    - name: Checkout code
+      uses: actions/checkout@v5
+
+    - name: Install Ubuntu Native Dependencies
+      if: ${{ contains(matrix.os, 'ubuntu') && matrix.container == '' && matrix.compiler == 'gfortran' }}
+      run: |
+        set -x
+        sudo apt-get update
+        sudo apt list -a 'gfortran-*'
+        sudo apt install -y build-essential
+        if [[ ${COMPILER_VERSION} < 15 ]] ; then \
+          sudo apt install -y gfortran-${COMPILER_VERSION} ; \
+        else \
+          curl -L https://raw.githubusercontent.com/Homebrew/install/HEAD/install.sh -o install-homebrew.sh ; \
+          chmod +x install-homebrew.sh ; \
+          env CI=1 ./install-homebrew.sh ; \
+          HOMEBREW_PREFIX="/home/linuxbrew/.linuxbrew" ; \
+          ${HOMEBREW_PREFIX}/bin/brew install -v gcc@${COMPILER_VERSION} binutils ; \
+          ls -al ${HOMEBREW_PREFIX}/bin ; \
+          echo "PATH=${HOMEBREW_PREFIX}/bin:${PATH}" >> "$GITHUB_ENV" ; \
+          : Homebrew GCC@15 needs binutils 2.44+ ; \
+          HOMEBREW_BINUTILS=$(ls -d ${HOMEBREW_PREFIX}/Cellar/binutils/2.*/bin ) ; \
+          ls -al ${HOMEBREW_BINUTILS} ; \
+          echo "FFLAGS=$FFLAGS -B ${HOMEBREW_BINUTILS}" >> "$GITHUB_ENV" ; \
+          echo "CFLAGS=$CFLAGS -B ${HOMEBREW_BINUTILS}" >> "$GITHUB_ENV" ; \
+          echo "CXXFLAGS=$CXXFLAGS -B ${HOMEBREW_BINUTILS}" >> "$GITHUB_ENV" ; \
+        fi
+
+    - name: Install Ubuntu Container Dependencies
+      if: ${{ contains(matrix.os, 'ubuntu') && matrix.container != '' && !contains(matrix.container, 'phhargrove') }}
+      run: |
+        set -x
+        apt update
+        apt install -y build-essential pkg-config make git curl
+
+    - name: Install macOS Dependencies
+      if: contains(matrix.os, 'macos')
+      run: |
+        set -x
+        brew update
+        # fpm binary distribution for macOS requires gfortran shared libraries from gcc@12
+        brew install gcc@12
+
+    - name: Install LLVM flang on macOS
+      if: contains(matrix.os, 'macos') && matrix.compiler == 'flang'
+      run: |
+        set -x
+        brew install llvm@${COMPILER_VERSION} flang
+        # workaround issue #228: clang cannot find homebrew flang's C header
+        for p in /opt/homebrew /usr/local $(brew --prefix) ; do find $p/Cellar/flang -name ISO_Fortran_binding.h 2>/dev/null || true ; done
+        echo "CFLAGS=-I$(dirname $(find $(brew --prefix)/Cellar/flang -name ISO_Fortran_binding.h | head -1)) ${CFLAGS}" >> "$GITHUB_ENV"
+        # Prepend homebrew clang to PATH:
+        echo "PATH=$(brew --prefix)/opt/llvm/bin:${PATH}" >> "$GITHUB_ENV"
+
+    - name: Setup Compilers
+      run: |
+        set -x
+        if test "$FC" = "flang" ; then \
+          echo "FPM_FC=flang-new" >> "$GITHUB_ENV" ; \
+        elif [[ "$FC" =~ "ifx" ]] ; then \
+          echo "FPM_FC=ifx" >> "$GITHUB_ENV" ; \
+          echo "FFLAGS=-fpp -coarray $FFLAGS" >> "$GITHUB_ENV" ; \
+          : ls -al /opt/intel/oneapi/compiler/2025.*/bin/ ; \
+          if type -p icpx ; then \
+            echo "FPM_CC=icx" >> "$GITHUB_ENV" ; \
+            echo "FPM_CXX=icpx" >> "$GITHUB_ENV" ; \
+          else \
+            echo "FPM_CC=gcc" >> "$GITHUB_ENV" ; \
+            echo "FPM_CXX=g++" >> "$GITHUB_ENV" ; \
+          fi ; \
+        elif test "$FC" = "lfortran" ; then \
+          echo "FPM_FC=lfortran" >> "$GITHUB_ENV" ; \
+          echo "FFLAGS=--cpp $FFLAGS" >> "$GITHUB_ENV" ; \
+        else \
+          echo "FPM_FC=gfortran-${COMPILER_VERSION}" >> "$GITHUB_ENV" ; \
+          echo "FFLAGS=-ffree-line-length-0 $FFLAGS" >> "$GITHUB_ENV" ; \
+          echo "FPM_CXXFLAGS=-std=c++14" >> "$GITHUB_ENV" ; : needed for Armadillo on macos-14 ; \
+        fi
+        if [[ "${{ matrix.container }}" =~ "snowstep/llvm" ]] ; then \
+          echo "LD_LIBRARY_PATH=/usr/lib/llvm-22/lib:$LD_LIBRARY_PATH" >> "$GITHUB_ENV" ; \
+        fi
+
+    - name: Setup FPM
+      uses: fortran-lang/setup-fpm@main
+      with:
+        github-token: ${{ secrets.GITHUB_TOKEN }}
+        fpm-version: latest
+
+    - name: Build FPM
+      if: false
+      run: |
+        set -x
+        curl --retry 5 -LOsS https://github.com/fortran-lang/fpm/releases/download/v0.11.0/fpm-0.11.0.F90
+        mkdir fpm-temp
+        gfortran-14 -o fpm-temp/fpm fpm-0.11.0.F90
+        echo "PATH=`pwd`/fpm-temp:${PATH}" >> "$GITHUB_ENV"
+
+    - name: Version info
+      run: |
+        if test -d .git && type -p git > /dev/null ; then \
+          git config --global --add safe.directory `pwd` ; \
+          echo == Commit Info == ; \
+          git log -n 1 ; echo ; echo ; \
+        fi
+        echo == Platform version info == 
+        uname -a
+        if test -r /etc/os-release ; then grep -e NAME -e VERSION /etc/os-release  ; fi
+        if test -x /usr/bin/sw_vers ; then /usr/bin/sw_vers ; fi
+        echo
+        echo PATH="$PATH"
+        for tool in ${FPM_FC} ${FPM_CC} ${FPM_CXX} fpm ; do
+          ( echo ; set -x ; w=$(which $tool) ; ls -al $w ; ls -alhL $w ; $tool --version )
+        done
+
+
+    - name: Build and Test
+      run: |
+        set -x
+        echo "FPM_FLAGS=${FPM_FLAGS}"
+        echo "FFLAGS=$FFLAGS"
+        ls -lt
+        fpm test ${FPM_FLAGS} --flag "$FFLAGS"

.github/workflows/ci.yml

@@ -75,7 +75,7 @@ jobs:
       - name: Install dependencies
         run: |
           brew update && (brew list cmake || brew install cmake)
-          brew install openblas eigen libomp lapack
+          brew install openblas eigen@3 libomp lapack
           sudo ln -sf /opt/homebrew/bin/gfortran-14 /opt/homebrew/bin/gfortran
 
       - name: Export Environment Variables
@@ -94,6 +94,8 @@ jobs:
           export CPPFLAGS+=" -I/opt/homebrew/opt/lapack/include"
           export PKG_CONFIG_PATH+=" /opt/homebrew/opt/lapack/lib/pkgconfig"
 
+          echo "Eigen3_DIR=/opt/homebrew/opt/eigen@3/share/eigen3/cmake" >> "$GITHUB_ENV"
+
       - name: Create build directory
         run: mkdir -p build
 

include/mole-language-support.F90

@@ -4,17 +4,12 @@
 #ifndef MOLE_LANGUAGE_SUPPORT
 #define MOLE_LANGUAGE_SUPPORT
 
-
 #ifdef __GNUC__
 #  define GCC_VERSION (__GNUC__ * 10000 + __GNUC_MINOR__ * 100 + __GNUC_PATCHLEVEL__)
 #else
 #  define GCC_VERSION 0
 #endif
 
-#if __GNUC__ && ( __GNUC__ < 14 || (__GNUC__ == 14 && __GNUC_MINOR__ < 3) )
-#define GCC_GE_MINIMUM
-#endif
-
 #ifndef HAVE_DO_CONCURRENT_TYPE_SPEC_SUPPORT
 #  if defined(_CRAYFTN) || defined(__INTEL_COMPILER) || defined(NAGFOR) || defined(__flang__)
 #    define HAVE_DO_CONCURRENT_TYPE_SPEC_SUPPORT 1
@@ -23,4 +18,12 @@
 #  endif
 #endif
 
+#ifndef HAVE_LOCALITY_SPECIFIER_SUPPORT
+#  if defined(NAGFOR) || defined(__flang__) || defined(__INTEL_COMPILER) || defined(_CRAYFTN) || (GCC_VERSION >= 150100)
+#    define HAVE_LOCALITY_SPECIFIER_SUPPORT 1
+#  else
+#    define HAVE_LOCALITY_SPECIFIER_SUPPORT 0
+#  endif
+#endif
+
 #endif