Add Schwenke's gas phase H2O analytical potential #984
Workflow file for this run
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name: GFortran CI | |
# WARNING: When updating the OS version of the Github Actions runner, | |
# e.g. from Ubuntu 20.04 to 22.04, you need to manually update the cache keys! | |
# This is because there's no easy way to get the OS version from within this workflow file. | |
on: | |
push: | |
branches: [ master ] | |
pull_request: | |
env: | |
# FFLAGS for building ABIN, applicable for most jobs | |
ABIN_FFLAGS: -O0 -fopenmp --coverage -fprofile-abs-path -ffpe-trap=invalid,zero,overflow,denormal -fimplicit-none -Wall -Wno-integer-division -Wno-maybe-uninitialized | |
ABIN_LDLIBS: --coverage | |
OPTIMIZED_FFLAGS: -O3 -fopenmp -fimplicit-none -Wall -Wno-integer-division | |
# Even for public builds, it is apparently useful to use CODECOV_TOKEN | |
# to minimize failed uploads, see: | |
# https://community.codecov.com/t/upload-issues-unable-to-locate-build-via-github-actions-api/3954 | |
# NOTE: This breaks CI on PRs from forks. We might need to change this if it becomes an issue. | |
# NOTE: It would be safer to only pass the secret token to the codecov-upload action, | |
# but the impact of this token leaking is small anyway. | |
# NOTE: It appears that even with this token there are issues, | |
# so for now we let the CI succeed even if the upload fails. | |
# Reported by many people also at: | |
# https://github.com/codecov/codecov-action/issues/926 | |
CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} | |
jobs: | |
format: | |
name: Format check | |
runs-on: ubuntu-20.04 | |
strategy: | |
fail-fast: false | |
steps: | |
- uses: actions/checkout@v4 | |
with: | |
fetch-depth: 2 | |
- name: Set up Python with cache | |
uses: actions/setup-python@v4 | |
with: | |
python-version: '3.11' | |
cache: pip | |
- name: Install fprettify dependencies | |
run: pip install --user configargparse | |
- name: Run fprettify | |
run: | | |
./autoformat.py | |
f=`git ls-files -m`; if [[ -n $f ]];then echo -e "ERROR: Detected unformatted files:\n$f";exit 1;fi | |
basic_build: | |
name: Basic build | |
runs-on: ubuntu-20.04 | |
strategy: | |
fail-fast: false | |
matrix: | |
gcc_v: [7, 9, 10] | |
env: | |
FC: gfortran | |
GCC_V: ${{ matrix.gcc_v}} | |
CODECOV_NAME: ${{format('{0} GCC-{1}', github.job, matrix.gcc_v)}} | |
steps: | |
- uses: actions/checkout@v4 | |
with: | |
fetch-depth: 2 | |
- name: Install GCC-7 | |
if: matrix.gcc_v == 7 | |
run: | | |
sudo apt install gcc-7 gfortran-7 g++-7 | |
echo "ABIN_FFLAGS=${ABIN_FFLAGS/-fprofile-abs-path/}" >> $GITHUB_ENV | |
- name: Enable runtime checks | |
# It looks like this messes up the code coverage, so enabling only some builds | |
if: matrix.gcc_v != 7 | |
run: | | |
echo "ABIN_FFLAGS=${ABIN_FFLAGS} -fcheck=all -fsanitize=address,undefined,leak" >> $GITHUB_ENV | |
echo "ABIN_LDLIBS=${ABIN_LDLIBS} -fsanitize=address,undefined,leak" >> $GITHUB_ENV | |
- name: Set GFortran version | |
run: | | |
sudo update-alternatives --install /usr/bin/gcc gcc /usr/bin/gcc-${GCC_V} 100 \ | |
--slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${GCC_V} \ | |
--slave /usr/bin/gcov gcov /usr/bin/gcov-${GCC_V} | |
# pFUnit library is used to build and run unit tests | |
- name: pFUnit build Cache | |
id: pfunit-cache | |
uses: actions/cache@v3 | |
with: | |
path: ~/pfunit/build/installed | |
# To force a pFUnit rebuild (bust the cache), make a change to install_pfunit.sh | |
key: ${{ runner.os }}-ubuntu20.04-pfunit-gfortran${{ env.GCC_V }}-${{ hashFiles('dev_scripts/install_pfunit.sh') }} | |
- name: Download and build pFUnit | |
if: steps.pfunit-cache.outputs.cache-hit != 'true' | |
run: ./dev_scripts/install_pfunit.sh ${HOME}/pfunit | |
- name: Build ABIN | |
run: ./configure --pfunit ${HOME}/pfunit/build/installed/ && make | |
env: | |
FFLAGS: ${{ env.ABIN_FFLAGS }} | |
LDLIBS: ${{ env.ABIN_LDLIBS }} | |
- name: Run Unit tests | |
run: make unittest | |
- name: Codecov upload unit tests | |
uses: codecov/codecov-action@v3 | |
with: | |
name: ${{env.CODECOV_NAME}} | |
flags: unittests | |
gcov: true | |
fail_ci_if_error: false | |
- name: Run End-to-End tests | |
if: always() | |
run: make e2etest | |
- name: Codecov upload | |
uses: codecov/codecov-action@v3 | |
with: | |
name: ${{env.CODECOV_NAME}} | |
fail_ci_if_error: false | |
gcov: true | |
intel_build: | |
name: Intel OneAPI build | |
runs-on: ubuntu-20.04 | |
env: | |
FC: mpiifort | |
# Use GCC for C++ code to speed up the build | |
#CC: icc | |
#CXX: icpc | |
APT_PACKAGES: >- | |
intel-oneapi-compiler-fortran | |
intel-oneapi-mpi | |
intel-oneapi-mpi-devel | |
# intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic | |
steps: | |
- uses: actions/checkout@v4 | |
with: | |
fetch-depth: 2 | |
- name: Add Intel repository | |
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 | |
run: | | |
sudo apt-get install ${{ env.APT_PACKAGES }} | |
source /opt/intel/oneapi/setvars.sh | |
printenv >> $GITHUB_ENV | |
- name: Build ABIN | |
run: ./configure --mpi "" && make | |
env: | |
FFLAGS: -O0 -fopenmp -warn all,noextern | |
- name: Run End-to-End tests | |
run: make e2etest | |
tcpb_build: | |
name: TCPB build | |
runs-on: ubuntu-20.04 | |
needs: basic_build | |
env: | |
FC: gfortran | |
CODECOV_NAME: ${{format('{0}', github.job)}} | |
steps: | |
- uses: actions/checkout@v4 | |
with: | |
fetch-depth: 2 | |
- name: Install protocol buffers library | |
run: sudo apt install protobuf-compiler | |
- name: TCBP build cache | |
id: tcpb-cache | |
uses: actions/cache@v3 | |
with: | |
path: ~/tcpb-cpp/lib | |
# To force a rebuild (bust the cache), make a change to install_tcpb.sh | |
key: ${{ runner.os }}-ubuntu20.04-tcpb-gfortran-default-${{ hashFiles('dev_scripts/install_tcpb.sh') }} | |
- name: Download and build tcpb_cpp | |
if: steps.tcpb-cache.outputs.cache-hit != 'true' | |
run: ./dev_scripts/install_tcpb.sh ${HOME}/tcpb-cpp | |
- name: Build ABIN | |
run: ./configure --tcpb ${HOME}/tcpb-cpp/lib && make | |
env: | |
FFLAGS: ${{ env.ABIN_FFLAGS }} | |
LDLIBS: ${{ env.ABIN_LDLIBS }} | |
- name: Run End-to-End tests | |
run: make e2etest | |
- name: Codecov upload | |
uses: codecov/codecov-action@v3 | |
with: | |
name: tcpb | |
fail_ci_if_error: false | |
gcov: true | |
optimized_build: | |
name: Optimized build | |
# NOTE: We use a more recent Ubuntu version here | |
# so we can test more recent GCC versions. | |
runs-on: ubuntu-22.04 | |
needs: basic_build | |
strategy: | |
fail-fast: false | |
matrix: | |
gcc_v: [9, 11, 12] | |
env: | |
FC: gfortran | |
GCC_V: ${{ matrix.gcc_v}} | |
steps: | |
- uses: actions/checkout@v4 | |
with: | |
fetch-depth: 2 | |
- name: Set GFortran version | |
run: | | |
sudo update-alternatives --install /usr/bin/gcc gcc /usr/bin/gcc-${GCC_V} 100 \ | |
--slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${GCC_V} | |
- name: pFUnit build Cache | |
id: pfunit-cache | |
uses: actions/cache@v3 | |
with: | |
path: ~/pfunit/build/installed | |
key: ${{ runner.os }}-ubuntu22.04-pfunit-gfortran${{ env.GCC_V }}-${{ hashFiles('dev_scripts/install_pfunit.sh') }} | |
- name: Download and build pFUnit | |
if: steps.pfunit-cache.outputs.cache-hit != 'true' | |
run: ./dev_scripts/install_pfunit.sh ${HOME}/pfunit | |
- name: build ABIN | |
run: ./configure --pfunit ${HOME}/pfunit/build/installed/ && make | |
env: | |
FFLAGS: ${{ env.OPTIMIZED_FFLAGS }} | |
- name: Run Unit tests | |
run: make unittest | |
- name: Run End-to-End tests | |
run: make e2etest | |
# Here we just take the defaults everywhere, except installing libfftw via apt | |
# To use FFTW with other Gfortran versions, we would need to build it. | |
fftw_build: | |
runs-on: ubuntu-22.04 | |
name: FFTW build | |
needs: basic_build | |
env: | |
CODECOV_NAME: ${{format('{0}', github.job)}} | |
steps: | |
- uses: actions/checkout@v4 | |
with: | |
fetch-depth: 2 | |
- name: Install FFTW libraries | |
run: sudo apt-get install libfftw3-dev | |
- name: pFUnit build Cache | |
id: pfunit-cache | |
uses: actions/cache@v3 | |
with: | |
path: ~/pfunit/build/installed | |
key: ${{ runner.os }}-ubuntu22.04-pfunit-gfortran-default-${{ hashFiles('dev_scripts/install_pfunit.sh') }} | |
- name: Download and build pFUnit | |
if: steps.pfunit-cache.outputs.cache-hit != 'true' | |
run: ./dev_scripts/install_pfunit.sh ${HOME}/pfunit | |
- name: Build ABIN | |
run: ./configure --pfunit ${HOME}/pfunit/build/installed/ --fftw && make | |
env: | |
FFLAGS: ${{ env.ABIN_FFLAGS }} | |
LDLIBS: ${{ env.ABIN_LDLIBS }} | |
- name: Run Unit tests | |
run: make unittest | |
- name: Codecov upload unit tests | |
uses: codecov/codecov-action@v3 | |
with: | |
name: ${{env.CODECOV_NAME}} | |
flags: unittests | |
gcov: true | |
- name: Run End-to-End tests | |
run: make e2etest | |
- name: Codecov upload | |
uses: codecov/codecov-action@v3 | |
with: | |
name: ${{env.CODECOV_NAME}} | |
fail_ci_if_error: false | |
gcov: true | |
mpich_build: | |
name: MPICH build | |
runs-on: ubuntu-20.04 | |
timeout-minutes: 25 | |
needs: basic_build | |
strategy: | |
fail-fast: false | |
matrix: | |
gcc_v: [7, 10] | |
mpich_v: ["3.4.3", "4.0.2"] | |
env: | |
# To speed-up MPICH build | |
CFLAGS: -O0 | |
GCC_V: ${{ matrix.gcc_v}} | |
MPICH_V: ${{matrix.mpich_v}} | |
CODECOV_NAME: ${{format('{0} GCC-{1} MPICH-{2}', github.job, matrix.gcc_v, matrix.mpich_v)}} | |
steps: | |
- uses: actions/checkout@v4 | |
with: | |
fetch-depth: 2 | |
- name: Install GCC-7 | |
if: matrix.gcc_v == 7 | |
run: | | |
sudo apt install gcc-7 gfortran-7 g++-7 | |
echo "ABIN_FFLAGS=${ABIN_FFLAGS/-fprofile-abs-path/}" >> $GITHUB_ENV | |
- name: Set GFortran version | |
run: | | |
sudo update-alternatives --install /usr/bin/gcc gcc /usr/bin/gcc-${GCC_V} 100 \ | |
--slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${GCC_V} \ | |
--slave /usr/bin/gcov gcov /usr/bin/gcov-${GCC_V} | |
- name: MPICH build Cache | |
id: mpich-cache | |
uses: actions/cache@v3 | |
with: | |
path: ~/mpich/${{ env.MPICH_V }}/install | |
key: ${{runner.os}}-ubuntu20.04-mpich${{ env.MPICH_V }}-gfortran${{ env.GCC_V }}-${{hashFiles('dev_scripts/install_mpich.sh')}} | |
- name: Build and Install MPICH | |
if: steps.mpich-cache.outputs.cache-hit != 'true' | |
# Without the extra "-fallow-argument-mismatch" FFLAG, configure with GFortran-10 fails with: | |
# "The Fortran compiler gfortran does not accept programs | |
# that call the same routine with arguments of different types" | |
# Unfortunately, previous GCC versions do not have this flag | |
# so we need to set it conditionally. | |
# MPICH 4.0 also needs FCFLAGS set. | |
# We also need to set it for ABIN compilation below. | |
run: | | |
if [ $GCC_V -ge 10 ];then export FFLAGS="-fallow-argument-mismatch";export FCFLAGS="-fallow-argument-mismatch";fi && \ | |
./dev_scripts/install_mpich.sh ${HOME}/mpich ${MPICH_V} | |
- name: build ABIN | |
run: | | |
if [ $GCC_V -ge 10 ];then export FFLAGS="-fallow-argument-mismatch $FFLAGS";fi && \ | |
./configure --mpi ${HOME}/mpich/${MPICH_V}/install && make | |
env: | |
FFLAGS: ${{ env.ABIN_FFLAGS }} -g | |
LDLIBS: ${{ env.ABIN_LDLIBS }} | |
- name: test ABIN | |
run: make test | |
- name: Codecov upload | |
uses: codecov/codecov-action@v3 | |
with: | |
name: ${{env.CODECOV_NAME}} | |
fail_ci_if_error: false | |
gcov: true | |
openmpi_build: | |
name: OpenMPI build | |
runs-on: ubuntu-20.04 | |
timeout-minutes: 25 | |
needs: basic_build | |
strategy: | |
fail-fast: false | |
env: | |
# To speed-up OpenMPI build | |
CFLAGS: -O0 | |
CODECOV_NAME: ${{format('{0} OpenMPI-4.0', github.job)}} | |
OPENMPI_V: "4.1" | |
OPENMPI_PATCH: "2" | |
steps: | |
- uses: actions/checkout@v4 | |
with: | |
fetch-depth: 2 | |
- name: OpenMPI build cache | |
id: openmpi-cache | |
uses: actions/cache@v3 | |
with: | |
path: ~/openmpi/${{ env.OPENMPI_V }}/install | |
key: ${{runner.os}}-ubuntu20.04-openmpi${{ env.OPENMPI_V }}-gfortran-default-${{hashFiles('dev_scripts/install_openmpi.sh')}} | |
- name: Build and Install OpenMPI | |
if: steps.openmpi-cache.outputs.cache-hit != 'true' | |
run: ./dev_scripts/install_openmpi.sh ${HOME}/openmpi ${OPENMPI_V} ${OPENMPI_PATCH} | |
- name: build ABIN | |
run: ./configure --mpi "${HOME}/openmpi/${OPENMPI_V}/install" && make | |
env: | |
FFLAGS: ${{ env.ABIN_FFLAGS }} | |
LDLIBS: ${{ env.ABIN_LDLIBS }} | |
- name: test ABIN | |
run: make test | |
- name: Codecov upload | |
uses: codecov/codecov-action@v3 | |
with: | |
name: ${{env.CODECOV_NAME}} | |
fail_ci_if_error: false | |
gcov: true | |
plumed_build: | |
name: PLUMED build | |
runs-on: ubuntu-20.04 | |
needs: basic_build | |
strategy: | |
fail-fast: false | |
matrix: | |
plumed_v: [2.7.6, 2.8.2] | |
env: | |
PLUMED_V: ${{ matrix.plumed_v}} | |
# Speeding up the Plumed build | |
CFLAGS: -O0 | |
CXXLAGS: -O0 | |
CODECOV_NAME: ${{format('{0} PLUMED-{1}', github.job, matrix.plumed_v)}} | |
steps: | |
- uses: actions/checkout@v4 | |
with: | |
fetch-depth: 2 | |
- name: Plumed build cache | |
id: plumed-cache | |
uses: actions/cache@v3 | |
with: | |
path: ~/plumed/${{ env.PLUMED_V }}/install | |
key: ${{runner.os}}-ubuntu20.04-plumed${{env.PLUMED_V}}-gcc-default-${{hashFiles('dev_scripts/install_plumed.sh')}} | |
- name: Build and Install PLUMED | |
if: steps.plumed-cache.outputs.cache-hit != 'true' | |
run: ./dev_scripts/install_plumed.sh ${HOME}/plumed ${PLUMED_V} | |
- name: pFUnit build Cache | |
id: pfunit-cache | |
uses: actions/cache@v3 | |
with: | |
path: ~/pfunit/build/installed | |
key: ${{ runner.os }}-ubuntu20.04-pfunit-gfortran-default-${{ hashFiles('dev_scripts/install_pfunit.sh') }} | |
- name: Download and build pFUnit | |
if: steps.pfunit-cache.outputs.cache-hit != 'true' | |
run: ./dev_scripts/install_pfunit.sh ${HOME}/pfunit | |
- name: build ABIN | |
run: | | |
./configure --plumed "${HOME}/plumed/${PLUMED_V}/install"\ | |
--pfunit ~/pfunit/build/installed/ &&\ | |
make | |
env: | |
FFLAGS: ${{ env.ABIN_FFLAGS }} | |
LDLIBS: ${{ env.ABIN_LDLIBS }} | |
- name: Run Unit tests | |
run: make unittest | |
- name: Codecov upload unit tests | |
uses: codecov/codecov-action@v3 | |
with: | |
name: ${{env.CODECOV_NAME}} | |
flags: unittests | |
gcov: true | |
- name: Run End-to-End tests | |
run: make e2etest | |
- name: Codecov upload | |
uses: codecov/codecov-action@v3 | |
with: | |
name: ${{env.CODECOV_NAME}} | |
fail_ci_if_error: false | |
gcov: true |