gss/sss (solid harmonic ordering) runtime switchable #577
Workflow file for this run
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name: Linux/MacOS Build | |
on: [push, pull_request] | |
#env: | |
jobs: | |
build_repo: | |
strategy: | |
fail-fast: false | |
matrix: | |
build_type : [ Release, Debug ] | |
os : [ macos-latest, ubuntu-20.04 ] | |
include: | |
- os: ubuntu-20.04 | |
cxx: g++-10 | |
- os: macos-latest | |
cxx: clang++ | |
name: "${{ matrix.os }}: ${{ matrix.cxx }} ${{ matrix.build_type }}" | |
runs-on: ${{ matrix.os }} | |
env: | |
CXX : ${{ matrix.cxx }} | |
CCACHE_DIR : ${{github.workspace}}/build/.ccache | |
CCACHE_COMPRESS : true | |
CCACHE_COMPRESSLEVEL : 6 | |
BUILD_CONFIG : > | |
-G Ninja | |
-DCMAKE_BUILD_TYPE=${{ matrix.build_type }} | |
-DCMAKE_PREFIX_PATH=/usr/local/Cellar/eigen/3.3.9;/usr/local/opt/bison | |
-DBUILD_SHARED_LIBS=OFF | |
-DCMAKE_POSITION_INDEPENDENT_CODE=ON | |
-DMPIEXEC_PREFLAGS='--bind-to;none;--allow-run-as-root' | |
-DENABLE_FORTRAN=ON | |
-DCMAKE_INSTALL_PREFIX=${{github.workspace}}/build/library/install | |
outputs: | |
should_skip: ${{ steps.skip_check.outputs.should_skip }} | |
steps: | |
- uses: actions/checkout@v2 | |
- id: skip_check | |
name: Check if can skip | |
uses: fkirc/[email protected] | |
with: | |
cancel_others: 'true' | |
- name: Create Build Environment | |
if: ${{ steps.skip_check.outputs.should_skip != 'true' }} | |
# Some projects don't allow in-source building, so create a separate build directory | |
# We'll use this as our working directory for all subsequent commands | |
run: | | |
cmake -E make_directory ${{github.workspace}}/build/compiler | |
cmake -E make_directory ${{github.workspace}}/build/library | |
cmake -E make_directory ${{github.workspace}}/build/library_test | |
- name: Install prerequisite MacOS packages | |
if: ${{ steps.skip_check.outputs.should_skip != 'true' && matrix.os == 'macos-latest' }} | |
run: | | |
brew install ninja gcc@10 boost eigen bison ccache automake python3 numpy scipy | |
echo "FC=/usr/local/bin/gfortran-10" >> $GITHUB_ENV | |
echo "EIGEN3_INCLUDE_DIR=/usr/local/include/eigen3" >> $GITHUB_ENV | |
- name: Install prerequisites Ubuntu packages | |
if: ${{ steps.skip_check.outputs.should_skip != 'true' && matrix.os == 'ubuntu-20.04' }} | |
run: | | |
sudo apt-get update | |
sudo apt-get install ninja-build g++-10 gfortran-10 liblapack-dev libboost-dev libeigen3-dev ccache python3-numpy python3-scipy | |
echo "FC=/usr/bin/gfortran-10" >> $GITHUB_ENV | |
echo "EIGEN3_INCLUDE_DIR=/usr/include/eigen3" >> $GITHUB_ENV | |
- name: Prepare ccache timestamp | |
if: ${{ steps.skip_check.outputs.should_skip != 'true' }} | |
id: ccache_cache_timestamp | |
shell: cmake -P {0} | |
run: | | |
string(TIMESTAMP current_date "%Y-%m-%d-%H;%M;%S" UTC) | |
message("::set-output name=timestamp::${current_date}") | |
- name: Setup ccache cache files | |
if: ${{ steps.skip_check.outputs.should_skip != 'true' }} | |
uses: actions/[email protected] | |
with: | |
path: ${{github.workspace}}/build/.ccache | |
key: ${{ matrix.config.name }}-ccache-${{ steps.ccache_cache_timestamp.outputs.timestamp }} | |
restore-keys: | | |
${{ matrix.config.name }}-ccache- | |
- name: Generate configure script | |
if: ${{ steps.skip_check.outputs.should_skip != 'true' }} | |
shell: bash | |
working-directory: ${{github.workspace}} | |
run: ./autogen.sh && ls -l ${{github.workspace}}/configure | |
- name: Generate Libint library | |
if: ${{ steps.skip_check.outputs.should_skip != 'true' }} | |
# Use a bash shell so we can use the same syntax for environment variable | |
# access regardless of the host operating system | |
shell: bash | |
working-directory: ${{github.workspace}}/build/compiler | |
run: | | |
CPPFLAGS="-I$EIGEN3_INCLUDE_DIR" CXXFLAGS="-std=c++11 -Wno-enum-compare" ${{github.workspace}}/configure --with-max-am=2,2 --with-eri-max-am=2,2 --with-eri3-max-am=3,2 --enable-eri=1 --enable-eri3=1 --enable-1body=1 --disable-1body-property-derivs --with-multipole-max-order=2 | |
make -j3 | |
make check | |
cd src/bin/test_eri && ./stdtests.pl && cd ../../.. | |
make export | |
echo "ARTIFACT=`ls -1 libint*tgz`" >> $GITHUB_ENV | |
- name: Archive Library Tarball | |
if: ${{ steps.skip_check.outputs.should_skip != 'true' && matrix.build_type == 'Release'}} | |
uses: actions/upload-artifact@v3 | |
with: | |
if-no-files-found: error | |
name: ${{ runner.os }}-${{ matrix.cxx }} | |
path: ${{github.workspace}}/build/compiler/${{ env.ARTIFACT }} | |
retention-days: 1 | |
- name: Build+test+install Libint library | |
if: ${{ steps.skip_check.outputs.should_skip != 'true' }} | |
shell: bash | |
working-directory: ${{github.workspace}}/build/library | |
run: | | |
tar -xzf ../compiler/libint-2*.tgz | |
cd libint-2* | |
echo "LIBINT_EXPORTED_DIR=`pwd`" >> $GITHUB_ENV | |
cmake -S . -B build -DCMAKE_BUILD_TYPE=$BUILD_TYPE $BUILD_CONFIG | |
cmake --build build --target check | |
cmake --build build --target install | |
- name: Test installed Libint library | |
if: ${{ steps.skip_check.outputs.should_skip != 'true' }} | |
shell: bash | |
working-directory: ${{github.workspace}}/build/library_test | |
run: | | |
cat > CMakeLists.txt <<EOF | |
cmake_minimum_required(VERSION 3.8) | |
project(hf++) | |
find_package(Libint2 2.8.0 REQUIRED) | |
find_package(Threads) # clang does not autolink threads even though we are using std::thread | |
add_executable(hf++ EXCLUDE_FROM_ALL $LIBINT_EXPORTED_DIR/tests/hartree-fock/hartree-fock++.cc) | |
target_link_libraries(hf++ Libint2::cxx Threads::Threads) | |
EOF | |
cmake . -DCMAKE_PREFIX_PATH=${{github.workspace}}/build/library/install -DCMAKE_BUILD_TYPE=$BUILD_TYPE | |
cmake --build . --target hf++ | |
./hf++ $LIBINT_EXPORTED_DIR/tests/hartree-fock/h2o_rotated.xyz | python $LIBINT_EXPORTED_DIR/tests/hartree-fock/hartree-fock++-validate.py $LIBINT_EXPORTED_DIR/MakeVars.features | |
- name: Build Python bindings | |
if: ${{ steps.skip_check.outputs.should_skip != 'true' }} | |
shell: bash | |
working-directory: ${{github.workspace}}/build/library | |
run: | | |
cd libint-2* | |
cd build | |
cmake . -DLIBINT2_PYTHON=ON | |
cmake --build . --target libint2-python | |
cmake --build . --target libint2-python-test | |
build_export: | |
# to debug the second stage, it is handy to short-circuit the first stage down to ~6 minutes: | |
# * run only the Linux/Release (remove items from matrix.build_type and matrix.os) | |
# * don't generate any derivative ints (edit CPPFLAGS) | |
# * turn off generator testing (comment out "make check" and "stdtests.pl" lines) | |
# * suppress last two (test library and bindings) steps ("if: false") | |
needs: build_repo | |
strategy: | |
fail-fast: false | |
matrix: | |
cfg: | |
- runs-on: ubuntu-latest | |
lane: ubuntu-gnu | |
libargs: > | |
-DBUILD_SHARED_LIBS=ON | |
testargs: "" | |
# note full paths depend on setup-miniconda: | |
# * Miniforge is miniconda3 vs. Miniconda is miniconda | |
- runs-on: macos-latest | |
lane: macos-clang | |
libargs: > | |
-DBUILD_SHARED_LIBS=ON | |
testargs: "" | |
- runs-on: ubuntu-latest | |
lane: ubuntu-intel | |
libargs: > | |
-DCMAKE_CXX_COMPILER=icpx | |
-DCMAKE_CXX_FLAGS="--gcc-toolchain=/usr/share/miniconda3/envs/test --sysroot=/usr/share/miniconda3/envs/test/x86_64-conda-linux-gnu/sysroot -target x86_64-conda-linux-gnu" | |
# flags are long-form of below (envvars not available at spinup) | |
# -DCMAKE_CXX_FLAGS="--gcc-toolchain=${CONDA_PREFIX} --sysroot=${CONDA_PREFIX}/${HOST}/sysroot -target ${HOST}" | |
testargs: > | |
-DCMAKE_CXX_COMPILER=icpx | |
-DCMAKE_CXX_FLAGS="--gcc-toolchain=/usr/share/miniconda3/envs/test --sysroot=/usr/share/miniconda3/envs/test/x86_64-conda-linux-gnu/sysroot -target x86_64-conda-linux-gnu" | |
name: "Export • ${{ matrix.cfg.lane }} • ${{ matrix.cfg.libargs }}" | |
runs-on: ${{ matrix.cfg.runs-on }} | |
steps: | |
# Note we're not checking out the repo. All src from Linux tarball generated above. | |
- name: Write a Conda Env File | |
shell: bash -l {0} | |
run: | | |
cat > export.yaml <<EOF | |
name: test | |
channels: | |
- conda-forge | |
dependencies: | |
- cmake | |
- ninja | |
- cxx-compiler | |
- python | |
- boost | |
- eigen | |
- numpy | |
- scipy | |
- pybind11 | |
#- dpcpp_linux-64 | |
EOF | |
if [[ "${{ matrix.cfg.lane }}" == "ubuntu-intel" ]]; then | |
sed -i "s/#- dpcpp_linux-64/- dpcpp_linux-64/g" export.yaml | |
fi | |
cat export.yaml | |
- name: Create Conda Environment | |
uses: conda-incubator/setup-miniconda@v2 | |
with: | |
miniforge-variant: Mambaforge | |
use-mamba: true | |
python-version: "3.9" | |
activate-environment: test | |
channels: conda-forge | |
environment-file: export.yaml | |
show-channel-urls: true | |
- name: Environment Information | |
shell: bash -l {0} | |
run: | | |
conda info | |
conda list | |
- uses: actions/download-artifact@v3 | |
with: | |
name: Linux-g++-10 | |
- name: Extract, Build, Install Libint Library | |
shell: bash -l {0} | |
run: | | |
tar -zxf libint*tgz | |
mkdir libint && mv libint-2*/* libint/ && cd libint/ | |
cmake \ | |
-S. \ | |
-Bbuild \ | |
-DCMAKE_INSTALL_PREFIX="${{github.workspace}}/installed" \ | |
-DCMAKE_CXX_COMPILER=${CXX} \ | |
-DLIBINT2_PYTHON=ON \ | |
-DCMAKE_PREFIX_PATH="${CONDA_PREFIX}" \ | |
${{ matrix.cfg.libargs }} | |
cmake --build build --target install libint2-python-test | |
- name: Test Installed Libint library | |
shell: bash -l {0} | |
run: | | |
mkdir test_installed_library && cd test_installed_library | |
cat > CMakeLists.txt <<EOF | |
cmake_minimum_required(VERSION 3.16) | |
project(hf++) | |
find_package(Libint2 2.7.2 REQUIRED COMPONENTS eri_c4_d0_l2 CXX_ho) | |
get_target_property(_l2_maxam Libint2::int2 Libint2_MAX_AM_ERI) | |
message("Libint2_MAX_AM_ERI \${_l2_maxam}") | |
find_package(Threads) # clang does not autolink threads even though we are using std::thread | |
add_executable(hf++ EXCLUDE_FROM_ALL "../libint/tests/hartree-fock/hartree-fock++.cc") | |
target_link_libraries(hf++ Libint2::cxx Threads::Threads) | |
EOF | |
cmake -S . -B build -DCMAKE_PREFIX_PATH="${{github.workspace}}/installed" ${{ matrix.cfg.testargs }} | |
cmake --build build --target hf++ | |
./build/hf++ ../libint/tests/hartree-fock/h2o_rotated.xyz | python ../libint/tests/hartree-fock/hartree-fock++-validate.py ../libint/MakeVars.features | |
- name: Build (again) & Test Python bindings | |
shell: bash -l {0} | |
working-directory: ${{github.workspace}}/libint/python | |
run: | | |
cmake . -D LIBINT2_PYTHON=ON -D CMAKE_PREFIX_PATH="${{github.workspace}}/installed" ${{ matrix.cfg.testargs }} | |
cmake --build . --target libint2-python | |
cmake --build . --target libint2-python-test | |