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gss/sss (solid harmonic ordering) runtime switchable #577

gss/sss (solid harmonic ordering) runtime switchable

gss/sss (solid harmonic ordering) runtime switchable #577

Workflow file for this run

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