mdimechanic.yml

code_name: 'mdi-ani-tutorial'
docker:
  image_name: 'mdi-ani-tutorial'

  build_image:
    - apt-get update && apt-get install -y curl
    - curl "http://vergil.chemistry.gatech.edu/psicode-download/Psi4conda-1.9.1-py311-Linux-x86_64.sh" -o Psi4conda-1.9.1-py311-Linux-x86_64.sh --keepalive-time 2
    - bash Psi4conda-1.9.1-py311-Linux-x86_64.sh -b -p $HOME/psi4conda
    - echo $'. $HOME/psi4conda/etc/profile.d/conda.sh\nconda activate' >> ~/.bashrc
    - source ~/.bashrc
    - /root/psi4conda/bin/pip install pymdi
    - /root/psi4conda/bin/pip install numpy
    - /root/psi4conda/bin/pip install torch --index-url https://download.pytorch.org/whl/cpu
    - /root/psi4conda/bin/pip install torchani
    - /root/psi4conda/bin/pip install matplotlib
    - /root/psi4conda/bin/pip install tabulate
    - /root/psi4conda/bin/pip cache purge

  build_code:
    - ""

  validate_engine:
    - echo "Insert code that will confirm that your code has been built successfully"
    - exit 1

engine_tests:
  # Provide at least one example input that can be used to test your code's MDI functionality
  script:
    - echo "Insert commands to run an example calculation here"
    - exit 1

run_scripts:
  ani-tutorial:
    containers:
      ani-tutorial:
        image: 'mdi-ani-tutorial:dev'
        script:
          - export PATH="/root/psi4conda/bin":$PATH
          - python mdi-ani-tutorial/mdi-ani-tutorial.py -mdi "-role DRIVER -name driver -method TCP -port 8021"
      lammps:
        image: 'janash/mdi-lammps:tutorial'
        script:
          - umask 0000
          - cd lammps/water
          - lmp -mdi "-role ENGINE -name LAMMPS -method TCP -port 8021 -hostname ani-tutorial" -l outfiles/log.lammps -in lammps.in > outfiles/water_tutorial.out