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Install gcc and libxc from conda-forge
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vanderhe committed Dec 4, 2024
1 parent 0571c45 commit dc4f286
Showing 2 changed files with 115 additions and 132 deletions.
245 changes: 114 additions & 131 deletions .github/workflows/build.yml
Original file line number Diff line number Diff line change
@@ -12,32 +12,30 @@ jobs:

runs-on: ${{ matrix.os }}

defaults:
run:
shell: bash -l {0}

strategy:
fail-fast: false
matrix:
os: [ubuntu-latest]
mpi: [nompi, openmpi]
mpi: [nompi, mpich]
config: [Debug]
version: [13]

steps:
- name: Checkout code
uses: actions/checkout@v3
uses: actions/checkout@v4

- name: Set up python
uses: actions/setup-python@v4
- name: Set up miniforge
uses: conda-incubator/setup-miniconda@v3
with:
python-version: '3.x'
miniforge-version: latest
auto-activate-base: true
activate-environment: ""

- name: Install GCC (Linux)
run: |
sudo add-apt-repository ppa:ubuntu-toolchain-r/test
sudo apt-get update
sudo apt-get install -y gcc-${{ matrix.version}} gfortran-${{ matrix.version }}
sudo update-alternatives \
--install /usr/bin/gcc gcc /usr/bin/gcc-${{ matrix.version }} 100 \
--slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${{ matrix.version }} \
--slave /usr/bin/gcov gcov /usr/bin/gcov-${{ matrix.version }}
run: mamba install c-compiler cxx-compiler fortran-compiler

- name: Enable MPI build
if: contains(matrix.mpi, 'openmpi') || contains(matrix.mpi, 'mpich')
@@ -49,46 +47,33 @@ jobs:

- name: Set Compiler
run: |
echo "FC=gfortran" >> $GITHUB_ENV
echo "CC=gcc" >> $GITHUB_ENV
echo "FC=${CONDA_PREFIX}/bin/gfortran" >> $GITHUB_ENV
echo "CC=${CONDA_PREFIX}/bin/gcc" >> $GITHUB_ENV
- name: Install OpenMPI
if: contains(matrix.mpi, 'openmpi')
run: |
sudo apt-get update
sudo apt-get install libopenmpi-dev
run: mamba install openmpi

- name: Install MPICH
if: contains(matrix.mpi, 'mpich')
run: |
sudo apt-get update
sudo apt-get install mpich
run: mamba install mpich mpich-mpicc mpich-mpicxx mpich-mpifort

- 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 BLAS
run: mamba install libopenblas libopenblas-ilp64 openblas openblas-ilp64

- name: Install requirements (pip)
run: |
pip3 install --upgrade pip
pip3 install wheel
pip3 install cmake fypp numpy scipy
- name: Install libxc
run: mamba install libxc=6.2.2

- 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}
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
@@ -102,8 +87,7 @@ jobs:
- 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 .
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')
@@ -113,88 +97,87 @@ jobs:
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@v3

- name: Setup Python
uses: actions/setup-python@v4
with:
python-version: 3.x

- name: Setup Intel compiler
uses: rscohn2/setup-oneapi@v0
with:
components: |
icx@2024.0.0
ifx@2024.0.0
mkl@2024.0.0
- 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}
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: |
# icx@2024.0.0
# ifx@2024.0.0
# mkl@2024.0.0

# - 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}
2 changes: 1 addition & 1 deletion sys/gnu.cmake
Original file line number Diff line number Diff line change
@@ -31,7 +31,7 @@ set(Fortran_FLAGS_RELWITHDEBINFO "-g ${Fortran_FLAGS_RELEASE}"
CACHE STRING "Fortran compiler flags for Release build")

set(Fortran_FLAGS_DEBUG
"-g -Wall -pedantic -std=f2018 -fcheck=all -ffpe-trap=invalid,zero -finit-real=nan -finit-integer='huge(1)'"
"-g -Wall -pedantic -std=f2018 -fcheck=all -frecursive -ffpe-trap=invalid,zero -finit-real=nan -finit-integer='huge(1)'"
CACHE STRING "Fortran compiler flags for Debug build")

set(Fortran_FLAGS_COVERAGE "-O0 -g --coverage")

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