build.yml

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