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full cmake 7/N: library #73

full cmake 7/N: library

full cmake 7/N: library #73

Workflow file for this run

name: BuildCM
on:
push:
branches:
- master
pull_request:
jobs:
build_repo:
strategy:
fail-fast: false
matrix:
build_type : [ Release, Debug ]
os : [ macos-latest, ubuntu-20.04 ]
subproject : [ ON, OFF ]
exclude:
- build_type: Release
subproject: ON
include:
- os: ubuntu-20.04
cxx: g++-10
cc: gcc-10
compressor: gzip
- os: macos-latest
cxx: clang++
cc: clang
compressor: bzip2
- build_type: Debug
build_shared_libs: OFF
do_fortran: ON
- build_type: Release
build_shared_libs: ON
os: ubuntu-20.04
do_fortran: ON
- build_type: Release
build_shared_libs: ON
os: macos-latest
do_fortran: OFF
# someday when mac+fortran+shared is fixed (plus universal do_fortran: ON)
#- build_type: Release
# build_shared_libs: ON
name: "Repo • ${{ matrix.os }}: ${{ matrix.cxx }} ${{ matrix.build_type }} shared=${{ matrix.build_shared_libs }} fetch=${{ matrix.subproject }}"
runs-on: ${{ matrix.os }}
env:
CC: ${{ matrix.cc }}
CXX : ${{ matrix.cxx }}
CCACHE_DIR : ${{github.workspace}}/build/.ccache
CCACHE_COMPRESS : true
CCACHE_COMPRESSLEVEL : 6
BUILD_CONFIG : >
-G Ninja
-D CMAKE_BUILD_TYPE=${{ matrix.build_type }}
-D BUILD_SHARED_LIBS=${{ matrix.build_shared_libs }}
-D LIBINT_BUILD_LIBRARY_AS_SUBPROJECT=${{ matrix.subproject }}
-D CMAKE_INSTALL_PREFIX=${{github.workspace}}/build/library
-D WITH_MAX_AM=2;2
-D WITH_ERI_MAX_AM=2;2
-D WITH_ERI3_MAX_AM=3;2
-D ENABLE_ERI=1
-D ENABLE_ERI3=1
-D ENABLE_ONEBODY=1
-D DISABLE_ONEBODY_PROPERTY_DERIVS=ON
-D MULTIPOLE_MAX_ORDER=2
-D LIBINT2_REQUIRE_CXX_API_COMPILED=ON
-D LIBINT2_ENABLE_FORTRAN=${{ matrix.do_fortran }}
-D LIBINT2_ENABLE_PYTHON=ON
-D Python_EXECUTABLE=${{ matrix.os == 'macos-latest' && '/usr/local/Frameworks/Python.framework/Versions/3.11/bin/python3.11' || '/usr/bin/python3.8' }}
-D EXPORT_COMPRESSOR=${{ matrix.compressor }}
outputs:
should_skip: ${{ steps.skip_check.outputs.should_skip }}
steps:
- uses: actions/checkout@v4
with:
fetch-depth: 0
# fetch-depth: 0 for git history to compute version
- id: skip_check
name: Check if can skip
uses: fkirc/skip-duplicate-actions@v5
with:
cancel_others: 'true'
- name: Create Build Environment
if: ${{ steps.skip_check.outputs.should_skip != 'true' }}
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 ccache [email protected] numpy scipy
echo "FC=/usr/local/bin/gfortran-10" >> $GITHUB_ENV
echo "EIGEN3_INCLUDE_DIR=/usr/local/include/eigen3" >> $GITHUB_ENV
- name: Install prerequisite 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: ${{ steps.skip_check.outputs.should_skip != 'true' }}
id: ccache_cache_timestamp
shell: cmake -P {0}
run: |
string(TIMESTAMP current_date "%Y-%m-%d-%H;%M;%S" UTC)
message("\"timestamp=${current_date}\" >> $GITHUB_OUTPUT")
- name: Setup ccache cache files
if: ${{ steps.skip_check.outputs.should_skip != 'true' }}
uses: actions/cache@v3
with:
path: ${{github.workspace}}/build/.ccache
key: ${{ matrix.config.name }}-ccache-${{ steps.ccache_cache_timestamp.outputs.timestamp }}
restore-keys: |
${{ matrix.config.name }}-ccache-
- name: Build Libint generator
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: |
git describe --tags
cmake -S ../.. -B build $BUILD_CONFIG --log-level=DEBUG
cmake --build build --target check-libint2compiler
- name: Generate Libint library tarball
if: ${{ steps.skip_check.outputs.should_skip != 'true' }}
shell: bash
working-directory: ${{github.workspace}}/build/compiler
run: |
cmake --build build --target export
cd build && echo "ARTIFACT=`ls -1 libint*z*`" >> $GITHUB_ENV
- name: Archive Libint 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: ${{github.workspace}}/build/compiler/build/${{ env.ARTIFACT }}
retention-days: 1
- name: Build Libint library (FetchContent=${{ matrix.subproject }})
if: ${{ steps.skip_check.outputs.should_skip }}
shell: bash
working-directory: ${{github.workspace}}/build/compiler
run: cmake --build build
- name: Test Libint library - unit tests
if: ${{ steps.skip_check.outputs.should_skip != 'true' }}
shell: bash
working-directory: ${{github.workspace}}/build/compiler
run: CTEST_PARALLEL_LEVEL=2 cmake --build build --target check-libint2
- name: Build & Test Python bindings
if: ${{ steps.skip_check.outputs.should_skip != 'true' }}
shell: bash
working-directory: ${{github.workspace}}/build/compiler
run: cmake --build build --target check-python
build_export:
# to debug the second stage, it is handy to short-circuit the first stage:
# * suppress steps beyond "Archive Library Tarball" with "if: false"
# * for further reduction, run mostly Linux lanes with "os : [ ubuntu-20.04 ]"
needs: build_repo
if: always() && (needs.build_repo.outputs.should_skip != 'true')
strategy:
fail-fast: false
matrix:
cfg:
- runs-on: ubuntu-latest
lane: ubuntu-gnu
libargs: >
-D BUILD_SHARED_LIBS=ON
-D LIBINT2_ENABLE_FORTRAN=ON
testargs: ""
- runs-on: windows-latest
lane: windows-clang-cl
libargs: >
-G Ninja
-D CMAKE_BUILD_TYPE=Release
-D BUILD_SHARED_LIBS=OFF
-D CMAKE_CXX_COMPILER=clang-cl
-D CMAKE_C_COMPILER=clang-cl
testargs: >
-G Ninja
-D CMAKE_BUILD_TYPE=Release
-D CMAKE_CXX_COMPILER=clang-cl
-D CMAKE_C_COMPILER=clang-cl
- runs-on: macos-latest
lane: macos-clang
libargs: >
-D BUILD_SHARED_LIBS=OFF
-D LIBINT2_ENABLE_FORTRAN=ON
# return to shared when mac+fortran+shared is fixed
testargs: ""
- runs-on: ubuntu-latest
lane: ubuntu-intel
libargs: >
-D CMAKE_CXX_COMPILER=icpx
-D CMAKE_CXX_FLAGS="--gcc-toolchain=${CONDA_PREFIX} --sysroot=${CONDA_PREFIX}/${HOST}/sysroot -target ${HOST}"
testargs: >
-D CMAKE_CXX_COMPILER=icpx
-D CMAKE_CXX_FLAGS="--gcc-toolchain=${CONDA_PREFIX} --sysroot=${CONDA_PREFIX}/${HOST}/sysroot -target ${HOST}"
name: "Export • ${{ matrix.cfg.lane }}"
runs-on: ${{ matrix.cfg.runs-on }}
steps:
# Note we're not checking out the repo. All src from Linux tarball generated above.
- uses: actions/download-artifact@v3
with:
name: Linux-g++-10
- name: Write a Conda Env File
shell: bash -l {0}
run: |
cat > export.yaml <<EOF
name: test
channels:
- conda-forge
dependencies:
- cmake
- ninja
- cxx-compiler
- fortran-compiler
- python
- boost
- eigen
- numpy
- scipy
- pybind11
#- dpcpp_linux-64
EOF
if [[ "${{ runner.os }}" == "Windows" ]]; then
sed -i "s/- cxx/#- cxx/g" export.yaml
sed -i "s/- fortran/#- fortran/g" export.yaml
fi
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
- name: Prepare compiler environment for Windows
if: ${{ runner.os == 'Windows' }}
uses: ilammy/msvc-dev-cmd@v1
with:
arch: x64
- name: Extract, Build, Install Libint Library
shell: bash -l {0}
run: |
tar -zxf libint*tgz
mkdir libint && mv libint-2*/* libint/ && cd libint/
cmake \
-S . \
-B build \
-G Ninja \
-D CMAKE_INSTALL_PREFIX="${{github.workspace}}/installed" \
-D CMAKE_CXX_COMPILER=${CXX} \
-D LIBINT2_REQUIRE_CXX_API_COMPILED=ON \
-D LIBINT2_ENABLE_PYTHON=ON \
-D CMAKE_PREFIX_PATH="${CONDA_PREFIX}" \
${{ matrix.cfg.libargs }}
cmake --build build --target install libint2-python-test
- name: Test Libint library - unit tests
shell: bash -l {0}
working-directory: ${{github.workspace}}/libint/build
run: |
cmake --build . --target check