README.md

Building and Running with Docker

Installation and scripts are for the "normal" docker.

Install docker, git and clone image:

git clone https://github.com/openochem/openochem.git
cd openochem

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 .

To compile in China (few packages will be disabled) enable ARG CHINA in "docker/Dockerfile-env" and compile multiple times until it will succeed:

bash build_ochem.sh

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 (on some systems 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

The OCHEM will be available at http://localhost:8080 and http://localhost:7080/metaserver

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.