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Add GitHub workflow covering libxc 7.0.0 #254

Add GitHub workflow covering libxc 7.0.0

Add GitHub workflow covering libxc 7.0.0 #254

Workflow file for this run

name: CI
on: [push, pull_request]
env:
CI: "ON"
BUILD_DIR: _build
INSTALL_DIR: _install
jobs:
gcc-build:
runs-on: ${{ matrix.os }}
defaults:
run:
shell: bash -l {0}
strategy:
fail-fast: false
matrix:
os: [ubuntu-latest]
mpi: [nompi, mpich]
libxc: [6, 7]
config: [Debug]
exclude:
- mpi: mpich
libxc: 6
steps:
- name: Checkout code
uses: actions/checkout@v4
- name: Set up miniforge
uses: conda-incubator/setup-miniconda@v3
with:
miniforge-version: latest
auto-activate-base: true
activate-environment: ""
- name: Install GCC (Linux)
run: mamba install c-compiler cxx-compiler fortran-compiler
- name: Enable MPI build
if: contains(matrix.mpi, 'openmpi') || contains(matrix.mpi, 'mpich')
run: echo "WITH_MPI=true" >> $GITHUB_ENV
- name: Disable MPI build
if: contains(matrix.mpi, 'nompi')
run: echo "WITH_MPI=false" >> $GITHUB_ENV
- name: Set Compiler
run: |
echo "FC=${CONDA_PREFIX}/bin/gfortran" >> $GITHUB_ENV
echo "CC=${CONDA_PREFIX}/bin/gcc" >> $GITHUB_ENV
- name: Install OpenMPI
if: contains(matrix.mpi, 'openmpi')
run: mamba install openmpi openmpi-mpifort
- name: Install MPICH
if: contains(matrix.mpi, 'mpich')
run: mamba install mpich mpich-mpifort
- name: Install BLAS
run: mamba install openblas libopenblas
- name: Install libxc (6.2.2)
if: contains(matrix.libxc, '6')
run: mamba install libxc=6.2.2
- name: Install libxc (7.0.0)
if: contains(matrix.libxc, '7')
run: mamba install libxc=7.0.0
- name: Set libxc search path
run: echo "CMAKE_PREFIX_PATH=${CONDA_PREFIX}/" >> $GITHUB_ENV
- name: Install requirements (conda)
run: mamba install cmake fypp numpy scipy
- name: Configure build
run: |
cmake -B ${BUILD_DIR} -DWITH_MPI=${WITH_MPI} \
-DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} \
-DCMAKE_BUILD_TYPE=${{ matrix.config }} .
- name: Build project
run: cmake --build ${BUILD_DIR}
- name: Run regression tests
run: |
pushd ${BUILD_DIR}
ctest -j2 --output-on-failure
popd
- name: Configure build (TEST_MPI_PROCS=2)
if: contains(matrix.mpi, 'openmpi') || contains(matrix.mpi, 'mpich')
run: cmake -B ${BUILD_DIR} -DTEST_MPI_PROCS=2 .
- name: Run regression tests (TEST_MPI_PROCS=2)
if: contains(matrix.mpi, 'openmpi') || contains(matrix.mpi, 'mpich')
run: |
pushd ${BUILD_DIR}
ctest -j1 --output-on-failure
popd
- name: Install project
run: cmake --install ${BUILD_DIR}
intel-build:
strategy:
matrix:
os: [ubuntu-latest]
config: [RelWithDebInfo]
runs-on: ${{ matrix.os }}
env:
FC: ifx
CC: icx
CMAKE_OPTIONS: >-
-DCMAKE_BUILD_TYPE=${{ matrix.config }}
-DFYPP_FLAGS='-DTRAVIS'
-DWITH_MPI=false
steps:
- name: Checkout code
uses: actions/checkout@v4
- name: Setup Python
uses: actions/setup-python@v4
with:
python-version: 3.x
- name: Setup Intel compiler
uses: rscohn2/setup-oneapi@v0
with:
components: |
[email protected]
[email protected]
[email protected]
- name: Setup Intel environment
run: |
source /opt/intel/oneapi/setvars.sh
printenv >> ${GITHUB_ENV}
echo "FC=ifx" >> ${GITHUB_ENV}
echo "CC=icx" >> ${GITHUB_ENV}
- name: Compile and install libxc
run: |
git clone https://gitlab.com/libxc/libxc.git
cd libxc/
git checkout 6.2.2
cmake -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} -DENABLE_FORTRAN=True -B ${BUILD_DIR} .
cd ${BUILD_DIR}
make -j2
make install
cd ../../
- name: Set libxc search path
run: |
echo "CMAKE_PREFIX_PATH=./libxc/${BUILD_DIR}/${INSTALL_DIR}/" >> $GITHUB_ENV
- name: Install requirements (pip)
run: |
pip3 install --upgrade pip
pip3 install wheel
pip3 install cmake fypp numpy scipy
- name: Set extra CMake flags (Linux)
run: |
echo "CMAKE_OPTIONS=${CMAKE_OPTIONS}" >> $GITHUB_ENV
- name: Configure build
run: |
cmake -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} -B ${BUILD_DIR} .
- name: Build project
run: cmake --build ${BUILD_DIR}
- name: Run regression tests
run: |
pushd ${BUILD_DIR}
ctest -j2 --output-on-failure
popd
- name: Install project
run: |
cmake --install ${BUILD_DIR}