mdimechanic.yml

code_name: 'QCEngine'
docker:
  image_name: 'mdi/qcengine'

  build_image:
    - apt-get update
    - apt-get install -y git cmake wget liblapack-dev libeigen3-dev
    - pip install numpy
    - pip install pymdi
    - pip install pydantic
    - pip install PyYAML
    - pip install Pint
    - pip install psutil
    - pip install py-cpuinfo
    - pip install qcelemental
    - pip install pytest

    # Install miniconda
    #- mkdir -p ~/miniconda3
    #- wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh -O ~/miniconda3/miniconda.sh
    #- bash ~/miniconda3/miniconda.sh -b -u -p ~/miniconda3
    #- rm -rf ~/miniconda3/miniconda.sh
    #- ~/miniconda3/bin/conda init bash
    #- ~/miniconda3/bin/conda init zsh

    # Install Psi4, so that QCEngine can use it to run the tests
    #- ~/miniconda3/bin/conda install -c psi4 psi4
    #- git clone https://github.com/psi4/psi4.git
    #- cd psi4
    #- cmake -S. -Bobjdir
    #- cd objdir
    ##- make -j $NUM_CPU_CORES
    #- make -j 1
    #- make install

  build_engine:
    - |
      if [ ! -d "/repo/build/psi4" ]; then
        git clone https://github.com/psi4/psi4.git /repo/build/psi4
      fi
    - cd /repo/build/psi4
    - |
      if [ ! -d "objdir" ]; then
        cmake -S. -Bobjdir -DCMAKE_INSTALL_PREFIX=/repo/build/install
      fi
    - cd objdir
    #- export NUM_CPU_CORES=`grep -c ^processor /proc/cpuinfo`
    #- make -j $NUM_CPU_CORES
    - make -j 1
    - make install

    - |
      if [ ! -d "/repo/build/QCEngine" ]; then
        git clone https://github.com/MolSSI/QCEngine.git /repo/build/QCEngine
      fi
    - export REPO_DIR=$(pwd)
    - cd /repo/build/QCEngine
    - pip install --prefix=${REPO_DIR}/build/install .
    - echo "Insert commands to build your engine code here"

  validate_engine:
    - export PATH=${PATH}:/repo/build/install/bin
    - export PYTHONPATH=${PYTHONPATH}:/repo/build/install/lib/python3.8/site-packages
    - cd tests/validate
    - python input.py

engine_tests:
  # Provide at least one example input that can be used to test your code's MDI functionality
  script:
    #- ~/miniconda3/bin/conda init bash
    #- ~/miniconda3/bin/conda init zsh
    #- ~/miniconda3/bin/conda activate
    #- which psi4
    - export PATH=${PATH}:/repo/build/install/bin
    - export PYTHONPATH=${PYTHONPATH}:/repo/build/install/lib/python3.8/site-packages
    - cd tests/engine
    - python input.py

test_drivers:
  mytest:
    script:
      - cd tests/drivers/mytest
      - python mytest.py