mdimechanic.yml

code_name: 'MOPAC'
docker:
  image_name: 'mdi/mopac'

  build_image:
    - apt-get update
    - apt-get install -y git vim libblas-dev liblapack-dev
    - pip install cmake
    - pip install numpy
    - pip install pymdi

  build_engine:
    - |
      if [ ! -d "build/mopac" ]; then
        git clone https://github.com/MolSSI-MDI/mopac.git --branch mdiupdate build/mopac
      fi
    - cd build/mopac
    - mkdir -p build
    - cd build
    - cmake -DMDI=ON ..
    - make -j 4 VERBOSE=1

  validate_engine:
    - cd tests/formic
    - /repo/build/mopac/build/mopac formic_acid

engine_tests:
  # Minimal example to test engine functionality
  script:
    - cd tests/formic
    - /repo/build/mopac/build/mopac formic_acid -mdi "${MDI_OPTIONS}"

run_scripts:

  engine:
    containers:
      container1:
        image: 'mdi/mopac:dev'
        script:
          - cd tests/formic
          - /repo/build/mopac/build/mopac formic_acid -mdi "-role ENGINE -name mopac -method TCP -hostname localhost -port 8021" &
          - python driver.py -mdi "-role DRIVER -name driver -method TCP -port 8021" > driver.out &
          - wait
          - cat driver.out
          - cat formic_acid.out

  launch:
    containers:
      container1:
        image: 'mdi/mopac:dev'
        script:
          - cd tests/formic
          - cp formic_acid.mop formic_acid2.mop
          - LD_PRELOAD=/repo/build/mopac/build/mdi_build-prefix/src/mdi_build-build/MDI_Library/libmdi.so python launcher.py
          - cat formic_acid2.out
          - rm formic_acid2.mop

  open:
    containers:
      container1:
        image: 'mdi/mopac:dev'
        script:
          - cd tests/formic
          - cp formic_acid.mop formic_acid3.mop
          #- python opener.py -mdi "-role DRIVER -name driver -method LINK -plugin_path /repo/build/mopac/build" > opener.out
          - LD_PRELOAD=/repo/build/mopac/build/mdi_build-prefix/src/mdi_build-build/MDI_Library/libmdi.so python opener.py -mdi "-role DRIVER -name driver -method LINK -plugin_path /repo/build/mopac/build"
          - cat opener.out
          - cat formic_acid3.out
          - rm formic_acid3.mop