mdimechanic.yml

code_name: 'Psi4'
docker:
  image_name: 'mdi/psi4'

  build_image:
    - apt-get update
    - apt-get install -y git cmake liblapack-dev libeigen3-dev
    - pip install numpy
    - pip install pymdi
    - pip install pydantic
    - pip install Pint
    - pip install scipy

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

  validate_engine:
    - cd tests/water
    - ../../build/psi4/objdir/stage/bin/psi4 input.dat output.dat

engine_tests:
  # Provide at least one example input that can be used to test your code's MDI functionality
  script:
    - cd tests/embed
    - ../../build/psi4/objdir/stage/bin/psi4 --mdi "${MDI_OPTIONS}" input.dat output.dat