azure-pipelines.yml

# Starter pipeline
# Start with a minimal pipeline that you can customize to build and deploy your code.
# Add steps that build, run tests, deploy, and more:
# https://aka.ms/yaml
jobs:
- job: 'linux_build'
  displayName: 'Linux Builds'
  pool:
    vmImage: 'ubuntu-latest'
  timeoutInMinutes: 90
  cancelTimeoutInMinutes: 10
  strategy:
    maxParallel: 4
    matrix:
      gcc_py39_orb128:
        F_COMPILER: 'gfortran'
        C_COMPILER: 'gcc'
        CXX_COMPILER: 'g++'
        PYTHON_VER: '3.9'
        BUILD_TYPE: 'RelWithDebInfo'
        PSI_BUILD_TYPE: 'Debug'
        MAX_DET_ORB: 128
        APT_INSTALL: 'gfortran'
        ENABLE_CHEMPS2: 'OFF'
        ENABLE_BLOCK2: 'OFF'

      gcc_py310_orb64_dmrg:
        F_COMPILER: 'gfortran'
        C_COMPILER: 'gcc'
        CXX_COMPILER: 'g++'
        PYTHON_VER: '3.10'
        BUILD_TYPE: 'RelWithDebInfo'
        PSI_BUILD_TYPE: 'Debug'
        MAX_DET_ORB: 64
        APT_INSTALL: 'gfortran'
        ENABLE_CHEMPS2: 'ON'
        ENABLE_BLOCK2: 'OFF'

      gcc_py310_orb64_block2:
        F_COMPILER: 'gfortran'
        C_COMPILER: 'gcc'
        CXX_COMPILER: 'g++'
        PYTHON_VER: '3.10'
        BUILD_TYPE: 'RelWithDebInfo'
        PSI_BUILD_TYPE: 'Debug'
        MAX_DET_ORB: 64
        APT_INSTALL: 'gfortran'
        ENABLE_CHEMPS2: 'OFF'
        ENABLE_BLOCK2: 'ON'

  steps:
  - bash: |
      [[ "${APT_REPOSITORY}" ]] && echo "Add Repo ${APT_REPOSITORY}" && sudo add-apt-repository "${APT_REPOSITORY}"
      sudo apt-get update
      sudo apt-get install ${APT_INSTALL}
    displayName: "Apt-Get Packages"

  - bash: |
      echo "" && echo "Ubuntu"
      lsb_release -a

      echo "" && echo "Uname:"
      uname -a

      echo "" && echo "Free:"
      free -m

      echo "" && echo "df:"
      df -h

      echo "" && echo "Ulimit:"
      ulimit -a

      echo "" && echo "Nprocs:"
      getconf _NPROCESSORS_ONLN

      echo "C Ver:"
      ${C_COMPILER} --version

      echo "CXX Ver:"
      ${CXX_COMPILER} --version

      echo "F Ver:"
      ${F_COMPILER} --version
    displayName: 'Setup Information'

  - bash: |
      echo "Current directory: $PWD"
      echo "Agent.BuildDirectory:" $(Agent.BuildDirectory)
      echo "Build.SourcesDirectory:" $(Build.SourcesDirectory)
      mkdir -p build/forte
      cp -R * build/forte/
      ls build/forte/
    displayName: 'Copy Forte Source'

  - bash: |
      echo "##vso[task.prependpath]$CONDA/bin"
      conda config --set always_yes yes
    displayName: 'Add Conda to PATH'

  - bash: |
      conda config --add channels conda-forge/label/libint_dev
      conda create -q \
        -n p4env \
        python=$PYTHON_VER \
        psi4/label/dev::gau2grid=2 \
        libint=2.7.3dev1 \
        psi4/label/dev::libxc \
        psi4/label/dev::chemps2 \
        psi4/label/dev::dkh \
        blas=*=mkl \
        mkl-include \
        networkx \
        eigen \
        pytest \
        pytest-xdist \
        libgcc=5.2.0 \
        conda-forge::qcelemental \
        conda-forge::qcengine
      source activate p4env
      conda install -c conda-forge \
        hdf5 \
        mkl-devel \
        pybind11 \
        pytest \
        pytest-cov \
        pytest-xdist \
        pytest-shutil \
        py-cpuinfo \
        scipy \
        codecov \
        lcov \
        libstdcxx-ng
      which python
      conda list
    displayName: 'Configure Environment'

  - bash: |
      which cmake
      cmake --version
      cd build
      echo "Now at directory: $PWD"
      git clone https://github.com/psi4/psi4.git psi4
    displayName: 'Clone Psi4 Source'

  - bash: |
      source activate p4env
      cd build
      mkdir psi4bin
      PSI4BIN_DIR=$(Build.SourcesDirectory)/build/psi4bin
      echo "##vso[task.setvariable variable=PSI4BIN_DIR]${PSI4BIN_DIR}"
      echo "Psi4 bin directory: $PSI4BIN_DIR"
      mkdir psi4obj
      cd psi4obj
      cmake -H. -B$(Build.SourcesDirectory)/build/psi4obj \
        -DCMAKE_INSTALL_PREFIX=${PSI4BIN_DIR} \
        -DCMAKE_PREFIX_PATH=${CONDA_PREFIX} \
        -DCMAKE_CXX_COMPILER=${CXX_COMPILER} \
        -DCMAKE_C_COMPILER=${C_COMPILER} \
        -DCMAKE_Fortran_COMPILER=${F_COMPILER} \
        -DPython_EXECUTABLE=${CONDA_PREFIX}/bin/python \
        -DOpenMP_LIBRARY_DIRS=${CONDA_PREFIX}/lib \
        -DCMAKE_BUILD_TYPE=${PSI_BUILD_TYPE} \
        -Dpsi4_CXX_STANDARD=17 \
        -DCMAKE_CXX_STANDARD=17 \
        -DENABLE_CheMPS2=$ENABLE_CHEMPS2 \
        -DENABLE_ecpint=ON \
        $(Build.SourcesDirectory)/build/psi4
    displayName: 'Configure Psi4 Build'

  - bash: |
      source activate p4env
      cd build/psi4obj
      echo "Now at directory (Psi4 objdir): $PWD"
      make -j2 VERBOSE=1
      echo "Now install Psi4 at: $(PSI4BIN_DIR)"
      make install
      cd $(PSI4BIN_DIR)
      file lib/psi4/core*.so
      ldd lib/psi4/core*.so
      readelf -d lib/psi4/core*.so
    displayName: 'Build Psi4'

  - bash: |
      STAGED_INSTALL_PREFIX=$(Build.SourcesDirectory)/build/psi4obj/stage
      echo "##vso[task.setvariable variable=STAGED_INSTALL_PREFIX]$STAGED_INSTALL_PREFIX"
      echo "##vso[task.setvariable variable=PYTHONPATH]${STAGED_INSTALL_PREFIX}/lib:$(Build.SourcesDirectory)/build/forte:$(Build.SourcesDirectory)/build/ambit-bin/lib:${PYTHONPATH}"
      echo "##vso[task.setvariable variable=PATH]${PSI4BIN_DIR}/bin:${PATH}"
    displayName: 'Add Psi4 to PATH and PYTHONPATH'

  - bash: |
      cd build
      git clone https://github.com/jturney/ambit.git
    displayName: 'Clone Ambit Source'

  - bash: |
      source activate p4env
      cd build
      mkdir ambit-bin
      AMBIT_BIN_DIR=$(Build.SourcesDirectory)/build/ambit-bin
      echo "##vso[task.setvariable variable=AMBIT_BIN_DIR]${AMBIT_BIN_DIR}"
      cmake -Sambit -Bambitobj \
        -DCMAKE_INSTALL_PREFIX=${AMBIT_BIN_DIR} \
        -DCMAKE_CXX_COMPILER=${CXX_COMPILER} \
        -DCMAKE_C_COMPILER=${C_COMPILER} \
        -DPython_EXECUTABLE=${CONDA_PREFIX}/bin/python \
        -DCMAKE_BUILD_TYPE=${BUILD_TYPE} \
        -DOpenMP_LIBRARY_DIRS=${CONDA_PREFIX}/lib \
        -DCMAKE_CXX_STANDARD=17
    displayName: 'Configure Ambit Build'

  - bash: |
      source activate p4env
      cd build/ambitobj
      make -j2 VERBOSE=1
      make install
    displayName: 'Build Ambit'

  - bash: |
      BLOCK2_BIN_DIR=$(Build.SourcesDirectory)/build/block2-bin
      if [[ "${ENABLE_BLOCK2}" != "OFF" ]]; then
        source activate p4env
        cd build
        git clone -b p0.5.3rc14 https://github.com/block-hczhai/block2-preview.git
        mkdir -p block2-preview/build
        cd block2-preview/build
        cmake .. -DUSE_MKL=OFF -DBUILD_CLIB=ON \
          -DLARGE_BOND=ON \
          -DMPI=OFF \
          -DCMAKE_INSTALL_PREFIX=${BLOCK2_BIN_DIR}
        make -j2 install
      fi
    displayName: 'Build Block2'

  - bash: |
      source activate p4env
      echo "Conda path: ${CONDA_PREFIX}"
      echo "$(python -V): $(which python)"
      echo "Psi4 staging directory: $(STAGED_INSTALL_PREFIX)"
      echo "Psi4 version: $(psi4 --version)"
      echo "Psi4 plugin compile command: $(psi4 --plugin-compile)"
      cd build/forte
      cmake -S. -B. \
        -C$(PSI4BIN_DIR)/share/cmake/psi4/psi4PluginCache.cmake \
        -DCMAKE_PREFIX_PATH=$(PSI4BIN_DIR) \
        -Dambit_DIR=$(AMBIT_BIN_DIR)/share/cmake/ambit \
        -Dblock2_DIR=${BLOCK2_BIN_DIR}/share/cmake/block2 \
        -DCMAKE_CXX_COMPILER=${CXX_COMPILER} \
        -DCMAKE_C_COMPILER=${C_COMPILER} \
        -DPython_EXECUTABLE="${CONDA_PREFIX}/bin/python" \
        -DCMAKE_CXX_STANDARD=17 \
        -DCMAKE_BUILD_TYPE=${BUILD_TYPE} \
        -DCMAKE_CXX_FLAGS=-DPYBIND11_CPP17 \
        -DENABLE_CheMPS2=$ENABLE_CHEMPS2 \
        -DENABLE_block2=$ENABLE_BLOCK2 \
        -DENABLE_CODECOV=ON \
        -DOpenMP_LIBRARY_DIRS=${CONDA_PREFIX}/lib \
        -DEIGEN3_INCLUDE_DIR=$CONDA_PREFIX/include/eigen3 \
        -DMAX_DET_ORB=${MAX_DET_ORB}
    displayName: 'Configure Forte Build'

  - bash: |
      source activate p4env
      cd build/forte
      make -j2 VERBOSE=1
      file forte/_forte*.so
      ldd forte/_forte*.so
      readelf -d forte/_forte*.so
    displayName: 'Build Forte'

  - bash: |
      source activate p4env
      echo "PATH: $PATH"
      echo "PYTHONPATH: $PYTHONPATH"
      cd build
      echo "Psi4 Python path:"
      python -c "import psi4; print(psi4.__path__)"
      echo "Forte Python path:"
      python -c "import forte; print(forte.__path__)"
      echo "Forte banner test:"
      python -c "import forte; forte.banner()"

      cd forte
      bash tools/forte_codecov $MAX_DET_ORB $ENABLE_CHEMPS2
    displayName: 'Run Forte tests'