Update README.md (#408) #1
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| name: build | |
| on: | |
| push: | |
| pull_request: | |
| schedule: | |
| - cron: '0 15 * * *' | |
| jobs: | |
| build-linux: | |
| runs-on: ubuntu-latest | |
| defaults: | |
| run: | |
| shell: bash -el {0} | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v4 | |
| with: | |
| submodules: 'true' | |
| - name: Setup Conda | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| activate-environment: forte | |
| environment-file: environment.yml | |
| channels: conda-forge | |
| show-channel-urls: true | |
| python-version: '3.11' | |
| auto-activate-base: false | |
| add-pip-as-python-dependency: true | |
| - name: Get ambit cache key | |
| id: get-ambit-key | |
| run: | | |
| echo "key=$(git ls-remote https://github.com/jturney/ambit.git refs/heads/master | awk '{print $1}')" >> $GITHUB_OUTPUT | |
| shell: bash | |
| - name: Restore ambit | |
| uses: actions/cache/restore@v4 | |
| id: cache-restore-ambit | |
| with: | |
| path: | | |
| ~/bin/ambit | |
| key: ${{ runner.os }}-${{ runner.arch }}-ambit-${{ steps.get-ambit-key.outputs.key }} | |
| - name: Install ambit | |
| if: steps.cache-restore-ambit.outputs.cache-hit != 'true' | |
| run: | | |
| conda info | |
| conda list | |
| cd $HOME | |
| git clone https://github.com/jturney/ambit.git | |
| cd ambit | |
| cmake -H. -Bobjdir -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_PREFIX=$HOME/bin/ambit | |
| cd objdir | |
| make -j4 | |
| make install | |
| - name: Cache ambit | |
| uses: actions/cache/save@v4 | |
| with: | |
| path: | | |
| ~/bin/ambit | |
| key: ${{ runner.os }}-${{ runner.arch }}-ambit-${{ steps.get-ambit-key.outputs.key }} | |
| - name: Get Psi4 cache key | |
| id: get-psi4-key | |
| run: | | |
| echo "key=$(git ls-remote https://github.com/psi4/psi4.git refs/heads/master | awk '{print $1}')" >> $GITHUB_OUTPUT | |
| shell: bash | |
| - name: Restore Psi4 | |
| uses: actions/cache/restore@v4 | |
| id: cache-restore-psi4 | |
| with: | |
| path: | | |
| ~/psi4 | |
| key: ${{ runner.os }}-${{ runner.arch }}-psi4-${{ steps.get-psi4-key.outputs.key }} | |
| - name: Compile Psi4 | |
| if: steps.cache-restore-psi4.outputs.cache-hit != 'true' | |
| run: | | |
| cd $HOME | |
| git clone https://github.com/psi4/psi4.git | |
| cd psi4 | |
| git pull origin master --tags | |
| git fetch origin "refs/tags/*:refs/tags/*" | |
| cmake -H. -Bobjdir -DCMAKE_BUILD_TYPE=Debug -DCMAKE_INSTALL_PREFIX=$HOME/psi4bin -DENABLE_ecpint=ON | |
| cd objdir | |
| make -j4 | |
| - name: Cache Psi4 | |
| uses: actions/cache/save@v4 | |
| with: | |
| path: | | |
| ~/psi4 | |
| key: ${{ runner.os }}-${{ runner.arch }}-psi4-${{ steps.get-psi4-key.outputs.key }} | |
| - name: Get block2 cache key | |
| id: get-block2-key | |
| run: | | |
| echo "key=$(git ls-remote https://github.com/block-hczhai/block2-preview.git refs/heads/master | awk '{print $1}')" >> $GITHUB_OUTPUT | |
| shell: bash | |
| - name: Restore block2 | |
| uses: actions/cache/restore@v4 | |
| id: cache-restore-block2 | |
| with: | |
| path: | | |
| ~/block2-bin | |
| ~/block2-preview | |
| key: ${{ runner.os }}-${{ runner.arch }}-block2-${{ steps.get-block2-key.outputs.key }} | |
| - name: Compile block2 | |
| if: steps.cache-restore-block2.outputs.cache-hit != 'true' | |
| env: | |
| BLAS_ROOT: $ | |
| run: | | |
| cd $HOME | |
| git clone https://github.com/block-hczhai/block2-preview.git | |
| mkdir -p block2-preview/build | |
| cd block2-preview/build | |
| cmake .. -DBUILD_CLIB=ON \ | |
| -DCMAKE_BUILD_TYPE=Release \ | |
| -DLARGE_BOND=ON \ | |
| -DMPI=OFF \ | |
| -DCMAKE_INSTALL_PREFIX=${HOME}/block2-bin | |
| make -j4 install | |
| - name: Cache block2 | |
| uses: actions/cache/save@v4 | |
| with: | |
| path: | | |
| ~/block2-bin | |
| ~/block2-preview | |
| key: ${{ runner.os }}-${{ runner.arch }}-block2-${{ steps.get-block2-key.outputs.key }} | |
| - name: Compile Forte | |
| id: compile-forte | |
| run: | | |
| export PYTHONPATH=$PYTHONPATH:$HOME/psi4/objdir/stage/lib:$HOME/bin/ambit/lib | |
| export AMBITPATH=$HOME/bin/ambit | |
| export PATH=$PATH:$HOME/psi4/objdir/stage/bin | |
| ambit_dir=$HOME/bin/ambit/share/cmake/ambit/ | |
| build_type=Release | |
| cd $HOME/work/forte/forte | |
| cmake_psi4=`psi4 --plugin-compile` | |
| $cmake_psi4 \ | |
| -Dambit_DIR=$ambit_dir \ | |
| -DCMAKE_BUILD_TYPE=$build_type \ | |
| -Dblock2_DIR=${HOME}/block2-bin/share/cmake/block2 \ | |
| -DENABLE_block2=ON \ | |
| -DMAX_DET_ORB=128 \ | |
| -DPYTHON_EXECUTABLE="${CONDA_PREFIX}/bin/python" \ | |
| -DENABLE_ForteTests=TRUE | |
| make -j4 | |
| pip list | |
| - name: Run Forte methods tests | |
| if: steps.compile-forte.outcome == 'success' && '!cancelled()' | |
| run: | | |
| export PYTHONPATH=$PYTHONPATH:$HOME/psi4/objdir/stage/lib:$HOME/bin/ambit/lib:$PYTHONPATH:$HOME/work/forte/forte | |
| export AMBITPATH=$HOME/bin/ambit | |
| export PATH=$PATH:$HOME/psi4/objdir/stage/bin | |
| export OPENBLAS_NUM_THREADS=1 | |
| lscpu | |
| export CPUTYPE=$(lscpu | grep 'Vendor ID' | awk '{print $3}') | |
| echo $CPUTYPE | |
| if [ "$CPUTYPE" = "AuthenticAMD" ]; then | |
| echo "int mkl_serv_intel_cpu_true() { return 1; }" > fixcpu.c | |
| gcc -shared -fPIC -o libfixcpu.so fixcpu.c | |
| fi | |
| export CPUTYPE=$(lscpu | grep 'Vendor ID' | awk '{print $3}') | |
| if [ "$CPUTYPE" = "AuthenticAMD" ]; then | |
| export LD_PRELOAD=$PWD/libfixcpu.so | |
| fi | |
| cd $HOME/work/forte/forte/tests/methods | |
| python run_forte_tests.py --failed_dump --bw | |
| - name: Run Forte pytest tests | |
| if: steps.compile-forte.outcome == 'success' && '!cancelled()' | |
| run: | | |
| export PYTHONPATH=$PYTHONPATH:$HOME/psi4/objdir/stage/lib:$HOME/bin/ambit/lib:$PYTHONPATH:$HOME/work/forte/forte | |
| export AMBITPATH=$HOME/bin/ambit | |
| export PATH=$PATH:$HOME/psi4/objdir/stage/bin | |
| export OPENBLAS_NUM_THREADS=1 | |
| cd $HOME/work/forte/forte/tests/pytest | |
| pytest -v | |
| - name: Run Forte pytest methods tests | |
| if: steps.compile-forte.outcome == 'success' && '!cancelled()' | |
| run: | | |
| export PYTHONPATH=$PYTHONPATH:$HOME/psi4/objdir/stage/lib:$HOME/bin/ambit/lib:$PYTHONPATH:$HOME/work/forte/forte | |
| export AMBITPATH=$HOME/bin/ambit | |
| export PATH=$PATH:$HOME/psi4/objdir/stage/bin | |
| export OPENBLAS_NUM_THREADS=1 | |
| cd $HOME/work/forte/forte/tests/pytest-methods | |
| pytest -v | |
| - name: Run Forte pytest block2 test | |
| if: steps.compile-forte.outcome == 'success' && '!cancelled()' | |
| run: | | |
| export PYTHONPATH=$PYTHONPATH:$HOME/psi4/objdir/stage/lib:$HOME/bin/ambit/lib:$PYTHONPATH:$HOME/work/forte/forte | |
| export AMBITPATH=$HOME/bin/ambit | |
| export PATH=$PATH:$HOME/psi4/objdir/stage/bin | |
| export OPENBLAS_NUM_THREADS=1 | |
| lscpu | |
| export CPUTYPE=$(lscpu | grep 'Vendor ID' | awk '{print $3}') | |
| echo $CPUTYPE | |
| if [ "$CPUTYPE" = "AuthenticAMD" ]; then | |
| echo "int mkl_serv_intel_cpu_true() { return 1; }" > fixcpu.c | |
| gcc -shared -fPIC -o libfixcpu.so fixcpu.c | |
| fi | |
| export CPUTYPE=$(lscpu | grep 'Vendor ID' | awk '{print $3}') | |
| if [ "$CPUTYPE" = "AuthenticAMD" ]; then | |
| export LD_PRELOAD=$PWD/libfixcpu.so | |
| fi | |
| cd $HOME/work/forte/forte/tests/pytest-block2 | |
| pytest -v | |
| - name: Upload artifacts | |
| if: failure() | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| name: forte-test-outputs | |
| path: | | |
| ~/work/forte/forte/tests/methods/*/output.dat | |
| ~/work/forte/forte/tests/methods/*/output.log | |
| ~/work/forte/forte/tests/pytest*/output.dat | |
| ~/work/forte/forte/tests/pytest*/output.log |