Building and Running with Docker

Installation and scripts are for the "normal" docker.

The Environment Image

First, you need to build the environment image with all dependencies. Just run the following from the root of this repository:

docker build -t ochem-env -f docker/Dockerfile-env .

After build this image will contain external software and libraries so make sure that you understand their terms and conditions (see https://github.com/openochem/ochem-external-tools).

Demo Deployment

You can build and deploy a standalone demo version of ochem with docker-compose. To build the images, just run the following from the repository root:

docker-compose -f docker/ochem-demo.yml build

If successful, you should be able to run the whole ochem ecosystem as follows:

docker-compose -f docker/ochem-demo.yml up

N.B.! If you would like to use GPU, follow installation instructions at https://github.com/NVIDIA/nvidia-docker and enable nvidia docker requirements in docker/ochem-demo.yml and start GPU-enabled servers (servers/gpu)

  #resources:
    #reservations:
      #devices:
      #  - driver: nvidia
      #    count: all
      #    capabilities: [ gpu ]

N.B.! If you have a local installation of mysql, it will interfere with the docker. Stop the local mysql before running "up" command.