Merge branch 'main' of https://github.com/grimme-lab/QCxMS2 into main

.github/workflows/fortran-build.yml

@@ -0,0 +1,81 @@
+name: CI
+on: [push, pull_request]
+env:
+   BUILD_DIR: _build
+jobs:
+   gcc-cmake-build:
+         runs-on: ${{ matrix.os }}
+         strategy:
+            fail-fast: false
+            matrix:
+               os: [ubuntu-latest]
+               fc: [gfortran-12]
+               cc: [gcc-12]
+         steps:
+            - name: Checkout code
+              uses: actions/checkout@v4
+            - name: Setup Python
+              uses: actions/setup-python@v5
+              with:
+               python-version: 3.x
+            - name: Install CMake
+              run: pip install ninja cmake
+            - name: Configure build
+              run: cmake -B ${{ env.BUILD_DIR }} -G Ninja
+              env:
+               FC: ${{ matrix.fc }}
+               CC: ${{ matrix.cc }}
+            - name: Build project
+              run: cmake --build ${{ env.BUILD_DIR }}
+   intel-meson-build:
+         runs-on: ${{ matrix.os }}
+         strategy:
+            fail-fast: false
+            matrix:
+               os: [ubuntu-latest]
+               fc: [ifort]
+               cc: [icc]
+         env:
+            FC: ${{ matrix.fc }}
+            CC: ${{ matrix.cc }}
+            APT_PACKAGES: >-
+               intel-oneapi-compiler-fortran-2022.1.0 intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic-2022.1.0 intel-oneapi-mkl-2022.1.0 intel-oneapi-mkl-devel-2022.1.0 asciidoctor
+         steps:
+            - name: Checkout code
+              uses: actions/checkout@v4
+            - name: Setup Python
+              uses: actions/setup-python@v5
+              with:
+               python-version: 3.x
+            - run: pip3 install meson ninja --user
+            - name: Add Intel repository
+              if: contains(matrix.os, 'ubuntu')
+              run: |
+               wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
+               sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
+               rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
+               echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
+               sudo apt-get update
+            - name: Install Intel oneAPI compiler
+              if: contains(matrix.os, 'ubuntu')
+              run: |
+               sudo apt-get install ${APT_PACKAGES}
+               source /opt/intel/oneapi/setvars.sh
+               printenv >> $GITHUB_ENV
+            - name: Configure meson build
+              run: >-
+               meson setup ${{ env.BUILD_DIR }} --prefix=/ --libdir=lib -Dfortran_link_args="-lifcoremt -static" -Ddefault_library=static -Dlapack=mkl
+            - name: Build project
+              run: ninja -C ${{ env.BUILD_DIR }}
+            - name: Install package
+              run: |
+               meson install -C ${{ env.BUILD_DIR }} --no-rebuild
+               tar cJvf QCxMS2-bleed.tar.xz QCxMS2-bleed
+              env:
+               DESTDIR: ${{ env.PWD }}/QCxMS2-bleed
+            - name: Upload binary
+              if: github.event_name == 'push'
+              uses: actions/upload-artifact@v4
+              with:
+               name: QCxMS2-bleed.tar.xz
+               path: QCxMS2-bleed.tar.xz