NWChem_CI #535
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name: NWChem_CI | |
on: | |
push: | |
paths-ignore: | |
- .gitlab-ci.yml | |
pull_request: | |
release: | |
schedule: | |
- cron: '0 0 * * SUN' | |
repository_dispatch: | |
types: [backend_automation] | |
workflow_dispatch: | |
jobs: | |
build: | |
if: | | |
github.event_name == 'schedule' || | |
(!contains(github.event.head_commit.message, 'ci skip')) | |
runs-on: ${{ matrix.os }} | |
strategy: | |
matrix: | |
blas: [build_openblas] | |
blas_size: [8] | |
os: [ubuntu-20.04, macos-latest] | |
experimental: [false] | |
mpi_impl: | |
- openmpi | |
- mpich | |
armci_network: | |
- MPI-TS | |
xcode_version: | |
- 13.2.1 | |
nwchem_modules: | |
- "tinyqmpw python" | |
- "qmandpw qmd" | |
- "tce" | |
fc: | |
- gfortran | |
exclude: | |
- os: macos-latest | |
mpi_impl: mpich | |
nwchem_modules: "tinyqmpw python" | |
- os: macos-latest | |
mpi_impl: mpich | |
nwchem_modules: "qmandpw qmd" | |
include: | |
- os: ubuntu-22.04 | |
experimental: true | |
mpi_impl: openmpi | |
armci_network: MPI-TS | |
nwchem_modules: "nwdft driver solvation" | |
fc: gfortran | |
cc: gcc | |
blas: "libopenblas64-openmp-dev" | |
blas_size: 8 | |
- os: ubuntu-20.04 | |
experimental: true | |
mpi_impl: openmpi | |
armci_network: MPI-TS | |
nwchem_modules: "xtb qmd driver solvation" | |
fc: gfortran-9 | |
blas: "build_openblas" | |
build_plumed: 1 | |
use_openmp: 2 | |
use_tblite: 1 | |
- os: ubuntu-20.04 | |
experimental: true | |
mpi_impl: mpich | |
armci_network: MPI-TS | |
nwchem_modules: "xtb driver solvation" | |
fc: gfortran-11 | |
cc: gcc-11 | |
blas: "build_openblas" | |
blas_size: 4 | |
use_openmp: 2 | |
use_tblite: 1 | |
- os: ubuntu-20.04 | |
experimental: true | |
mpi_impl: openmpi | |
armci_network: MPI-TS | |
nwchem_modules: "xtb driver solvation" | |
fc: gfortran-9 | |
blas: "build_openblas" | |
use_openmp: 2 | |
use_tblite: 1 | |
- os: ubuntu-20.04 | |
experimental: true | |
mpi_impl: intel | |
armci_network: MPI-TS | |
nwchem_modules: "xtb driver solvation" | |
fc: ifort | |
blas: "build_openblas" | |
blas_size: 4 | |
use_openmp: 2 | |
use_tblite: 1 | |
- os: ubuntu-20.04 | |
experimental: true | |
mpi_impl: intel | |
armci_network: MPI-TS | |
nwchem_modules: "xtb driver solvation" | |
fc: ifort | |
use_openmp: 2 | |
use_tblite: 1 | |
- os: ubuntu-20.04 | |
experimental: true | |
mpi_impl: mpich | |
armci_network: MPI-TS | |
nwchem_modules: "xtb driver solvation" | |
fc: nvfortran | |
use_openmp: 2 | |
use_tblite: 1 | |
- os: ubuntu-20.04 | |
experimental: true | |
mpi_impl: mpich | |
armci_network: ARMCI | |
nwchem_modules: "all" | |
fc: gfortran | |
blas: "build_openblas" | |
- os: ubuntu-latest | |
experimental: true | |
mpi_impl: openmpi | |
armci_network: GA_DEBIAN | |
nwchem_modules: "all python" | |
blas: "libopenblas-pthread-dev" | |
fc: gfortran | |
blas_size: 4 | |
- os: ubuntu-20.04 | |
experimental: true | |
mpi_impl: mpich | |
armci_network: MPI-TS | |
nwchem_modules: "all" | |
fc: gfortran | |
blas: "internal" | |
blas_size: 4 | |
- os: ubuntu-20.04 | |
experimental: false | |
mpi_impl: mpich | |
armci_network: MPI-PR | |
nwchem_modules: "tinyqmpw python" | |
fc: gfortran-11 | |
cc: gcc-11 | |
- os: ubuntu-22.04 | |
experimental: false | |
mpi_impl: mpich | |
armci_network: MPI-TS | |
nwchem_modules: "tce" | |
fc: gfortran-11 | |
cc: gcc-11 | |
- os: ubuntu-20.04 | |
experimental: true | |
mpi_impl: mpich | |
armci_network: MPI-TS | |
nwchem_modules: "nwdft solvation driver" | |
fc: gfortran | |
cc: gcc | |
use_libxc: -1 | |
blas: "internal" | |
blas_size: 8 | |
- os: ubuntu-22.04 | |
experimental: true | |
mpi_impl: mpich | |
armci_network: MPI-TS | |
nwchem_modules: "qmandpw qmd" | |
fc: gfortran-11 | |
cc: gcc-11 | |
use_libxc: -1 | |
- os: ubuntu-20.04 | |
experimental: true | |
mpi_impl: mpich | |
armci_network: MPI-TS | |
nwchem_modules: "tinyqmpw python" | |
fc: amdflang | |
cc: amdclang | |
- os: ubuntu-20.04 | |
experimental: true | |
mpi_impl: mpich | |
armci_network: MPI-TS | |
nwchem_modules: "tce" | |
fc: amdflang | |
cc: amdclang | |
- os: ubuntu-22.04 | |
experimental: true | |
mpi_impl: intel | |
armci_network: MPI-PR | |
nwchem_modules: "tinyqmpw python" | |
fc: ifort | |
use_openmp: 2 | |
- os: ubuntu-20.04 | |
experimental: true | |
mpi_impl: mpich | |
armci_network: MPI-TS | |
nwchem_modules: "tinyqmpw python" | |
fc: nvfortran | |
cc: gcc | |
- os: ubuntu-22.04 | |
experimental: true | |
mpi_impl: intel | |
armci_network: SOCKETS | |
nwchem_modules: "tce" | |
fc: ifort | |
use_openmp: 2 | |
- os: ubuntu-22.04 | |
experimental: true | |
mpi_impl: mpich | |
armci_network: MPI-TS | |
nwchem_modules: "tce" | |
fc: flang | |
cc: clang | |
- os: ubuntu-22.04 | |
experimental: true | |
mpi_impl: intel | |
armci_network: MPI-PR | |
nwchem_modules: "tinyqmpw python" | |
fc: ifort | |
- os: ubuntu-22.04 | |
experimental: true | |
mpi_impl: intel | |
armci_network: SOCKETS | |
nwchem_modules: "tce" | |
fc: ifort | |
- os: ubuntu-20.04 | |
experimental: true | |
mpi_impl: intel | |
armci_network: MPI-PR | |
nwchem_modules: "tinyqmpw python" | |
fc: ifx | |
use_openmp: 2 | |
- os: ubuntu-20.04 | |
experimental: true | |
mpi_impl: intel | |
armci_network: SOCKETS | |
nwchem_modules: "tce" | |
fc: ifx | |
use_openmp: 2 | |
- os: ubuntu-20.04 | |
experimental: true | |
mpi_impl: openmpi | |
armci_network: MPI-TS | |
nwchem_modules: "tinyqmpw" | |
fc: gfortran | |
cc: gcc | |
use_libxc: 1 | |
- os: ubuntu-20.04 | |
experimental: true | |
mpi_impl: intel | |
armci_network: MPI-TS | |
nwchem_modules: "tinyqmpw" | |
fc: ifort | |
cc: icx | |
use_libxc: 1 | |
- os: macos-latest | |
experimental: true | |
mpi_impl: openmpi | |
armci_network: MPI-TS | |
nwchem_modules: "tinyqmpw" | |
fc: gfortran-12 | |
cc: gcc | |
use_libxc: 1 | |
xcode_version: 15.3 | |
- os: macos-15 | |
experimental: true | |
mpi_impl: openmpi | |
armci_network: MPI-TS | |
nwchem_modules: "tinyqmpw python" | |
fc: gfortran-13 | |
use_libxc: 1 | |
xcode_version: 15.2 | |
- os: ubuntu-20.04 | |
experimental: true | |
mpi_impl: mpich | |
armci_network: MPI-PT | |
nwchem_modules: "nwdft solvation driver" | |
fc: gfortran-10 | |
cc: gcc-10 | |
use_simint: 1 | |
- os: ubuntu-22.04 | |
experimental: true | |
mpi_impl: mpich | |
armci_network: MPI-TS | |
nwchem_modules: "nwdft solvation driver" | |
fc: nvfortran | |
cc: gcc | |
use_simint: 1 | |
- os: ubuntu-22.04 | |
experimental: true | |
mpi_impl: intel | |
armci_network: MPI-TS | |
nwchem_modules: "nwdft solvation driver" | |
fc: ifort | |
cc: icx | |
use_simint: 1 | |
- os: ubuntu-20.04 | |
experimental: true | |
mpi_impl: mpich | |
armci_network: MPI-PR | |
nwchem_modules: "tinyqmpw python" | |
fc: gfortran-10 | |
cc: gcc-10 | |
use_libxc: 1 | |
- os: macos-15 | |
experimental: true | |
mpi_impl: openmpi | |
armci_network: MPI-PR | |
nwchem_modules: "qmandpw qmd" | |
fc: gfortran-12 | |
xcode_version: 15.0.1 | |
- os: macos-latest | |
experimental: true | |
mpi_impl: openmpi | |
armci_network: MPI-PR | |
nwchem_modules: "tce" | |
fc: gfortran-12 | |
cc: gcc-12 | |
xcode_version: 15.4 | |
- os: macos-latest | |
experimental: true | |
mpi_impl: openmpi | |
armci_network: MPI-TS | |
nwchem_modules: "tinyqmpw" | |
fc: gfortran-12 | |
cc: gcc-12 | |
xcode_version: 15.4 | |
- os: macos-latest | |
experimental: true | |
mpi_impl: openmpi | |
armci_network: MPI-TS | |
nwchem_modules: "tinyqmpw" | |
fc: gfortran-13 | |
blas: "accelerate" | |
blas_size: 4 | |
- os: ubuntu-20.04 | |
experimental: true | |
mpi_impl: mpich | |
armci_network: MPI-TS | |
nwchem_modules: "qmandpw qmd" | |
fc: gfortran-10 | |
cc: gcc-10 | |
use_openmp: 2 | |
blas: "build_openblas" | |
- os: ubuntu-22.04 | |
experimental: true | |
mpi_impl: intel | |
armci_network: MPI-TS | |
nwchem_modules: "qmandpw qmd" | |
fc: ifort | |
use_openmp: 2 | |
- os: ubuntu-20.04 | |
experimental: true | |
mpi_impl: mpich | |
armci_network: MPI-TS | |
nwchem_modules: "qmandpw qmd" | |
fc: nvfortran | |
cc: gcc | |
use_openmp: 2 | |
- os: ubuntu-22.04 | |
experimental: true | |
mpi_impl: mpich | |
armci_network: MPI-TS | |
nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus" | |
fc: nvfortran | |
cc: gcc | |
- os: ubuntu-22.04 | |
experimental: true | |
mpi_impl: openmpi | |
armci_network: MPI-TS | |
nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus" | |
fc: gfortran | |
cc: gcc | |
- os: ubuntu-22.04 | |
experimental: true | |
mpi_impl: mpich | |
armci_network: MPI-TS | |
nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus" | |
fc: flang | |
cc: clang | |
- os: ubuntu-22.04 | |
experimental: true | |
mpi_impl: intel | |
armci_network: MPI-TS | |
nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus" | |
fc: ifx | |
- os: ubuntu-22.04 | |
experimental: true | |
mpi_impl: mpich | |
armci_network: MPI-TS | |
nwchem_modules: "tinyqmpw" | |
fc: flang-new-19 | |
- os: ubuntu-latest | |
experimental: true | |
mpi_impl: mpich | |
armci_network: MPI-TS | |
nwchem_modules: "tinyqmpw" | |
fc: flang-new-18 | |
- os: ubuntu-22.04 | |
experimental: true | |
mpi_impl: openmpi | |
armci_network: MPI-TS | |
nwchem_modules: "nwdft driver solvation" | |
fc: gfortran | |
cc: gcc | |
blas: "libopenblas64-pthread-dev" | |
blas_size: 8 | |
- os: macos-latest | |
experimental: true | |
mpi_impl: openmpi | |
armci_network: MPI-TS | |
nwchem_modules: "nwdft driver solvation" | |
fc: gfortran | |
cc: gcc | |
blas: "brew_openblas" | |
blas_size: 4 | |
- os: macos-latest | |
experimental: true | |
mpi_impl: openmpi | |
armci_network: MPI-TS | |
nwchem_modules: "nwdft driver solvation" | |
fc: gfortran | |
cc: gcc | |
blas: "brew_openblas" | |
blas_size: 4 | |
- os: macos-15 | |
experimental: true | |
mpi_impl: openmpi | |
armci_network: MPI-TS | |
nwchem_modules: "nwdft driver solvation" | |
fc: gfortran | |
cc: gcc | |
blas: "brew_openblas" | |
blas_size: 4 | |
xcode_version: 15.0.1 | |
- os: macos-latest | |
experimental: true | |
mpi_impl: build_mpich | |
armci_network: MPI-TS | |
nwchem_modules: "nwdft driver solvation" | |
fc: gfortran-14 | |
cc: gcc-14 | |
blas: "brew_openblas" | |
blas_size: 4 | |
fail-fast: false | |
env: | |
MPI_IMPL: ${{ matrix.mpi_impl }} | |
ARMCI_NETWORK: ${{ matrix.armci_network }} | |
NWCHEM_MODULES: ${{ matrix.nwchem_modules }} | |
USE_SIMINT: ${{ matrix.use_simint }} | |
USE_LIBXC: ${{ matrix.use_libxc }} | |
USE_TBLITE: ${{ matrix.use_tblite }} | |
BUILD_PLUMED: ${{ matrix.build_plumed }} | |
FC: ${{ matrix.fc }} | |
CC: ${{ matrix.cc }} | |
COMEX_MAX_NB_OUTSTANDING: 4 | |
SIMINT_MAXAM: 4 | |
BLAS_ENV: ${{ matrix.blas }} | |
BLAS_SIZE: ${{ matrix.blas_size }} | |
USE_OPENMP: ${{ matrix.use_openmp }} | |
XCODE_VERSION: ${{ matrix.xcode_version }} | |
continue-on-error: ${{ matrix.experimental }} | |
steps: | |
- name: pkg cleanup | |
run: | | |
df -h | |
if [[ $(uname -s) == "Linux" ]]; then | |
ubuntu_ver=$(cat /etc/os-release | grep VERSION_ID |cut -d \" -f 2) | |
dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n | |
sudo apt-get purge -y azure-cli || true | |
sudo apt-get purge -y google-cloud-cli microsoft-edge-stable dotnet-sdk-7.0 dotnet-sdk-6.0 google-chrome-stable firefox | |
sudo apt-get purge -y temurin-17-jdk temurin-11-jdk temurin-8-jdk | |
if [[ $ubuntu_ver == "20.04" ]]; then | |
sudo apt-get purge -y llvm-12-dev llvm-11-dev llvm-10-dev | |
sudo apt-get purge -y hhvm | |
sudo apt-get purge -y libgl1-mesa-dri | |
fi | |
if [[ $ubuntu_ver == "22.04" ]]; then | |
sudo apt-get purge -y llvm-13-dev llvm-14-dev llvm-15-dev | |
fi | |
sudo apt-get -y clean | |
sudo apt-get autoremove -y | |
dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n | |
df -h | |
fi | |
shell: bash | |
- name: Checkout code | |
uses: actions/checkout@v4 | |
with: | |
show-progress: | |
fetch-depth: 200 | |
- name: Install Python | |
uses: actions/setup-python@v5 | |
with: | |
python-version: "3.12" | |
- name: Get Instruction | |
id: get-simd | |
run: | | |
echo "simd=$(./travis/guess_simd.sh)" >> $GITHUB_ENV | |
shell: bash | |
- name: Setup cache | |
id: setup-cache | |
uses: actions/cache@v4 | |
with: | |
path: | | |
~/cache | |
key: ${{ matrix.os }}-${{ matrix.mpi_impl}}-${{ matrix.fc}}-xcode${{ matrix.xcode_version}}-simint${{ matrix.use_simint}}-blas${{ matrix.blas}}-blas_size${{ matrix.blas_size}}-libxc${{matrix.use_libxc}}-tblite${{matrix.use_tblite}}-simd${{ env.simd }}-nwchemcache-v003 | |
- name: build environment | |
run: | | |
pwd | |
ls -lart | |
./travis/build_env.sh | |
- name: fetch cache | |
if: steps.setup-cache.outputs.cache-hit == 'true' | |
run: | | |
./travis/cache_fetch.sh | |
- name: get external files | |
if: steps.setup-cache.outputs.cache-hit != 'true' | |
run: | | |
mkdir -p ~/cache | |
NWCHEM_TOP=$(pwd) ./contrib/getfiles.nwchem ~/cache | |
- name: compile | |
id: compile | |
run: | | |
cc -v | |
./travis/config_nwchem.sh | |
./travis/compile_nwchem.sh | |
- name: Check compilation result | |
if: ${{ failure() }} | |
run: | | |
./travis/compile_check.sh | |
- name: store cache | |
run: | | |
./travis/cache_store.sh | |
- name: qa_test | |
id: qa_test | |
if: steps.compile.conclusion == 'success' | |
run: | | |
./travis/run_qas.sh | |
- name: Check if QA testing has failed | |
# if: steps.qa_test.outcome == 'failure' || steps.qa_test.outcome == 'cancelled' | |
if: ${{ failure() }} && steps.qa_test.outcome == 'failure' | |
run: | | |
./travis/check_qas.sh | |