SparseHamiltonian to SparseOperator #384
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| 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 |