traviswheelerlab/gnina-image

A Docker image that contains gnina and its dependencies.

Note: This project is unmaintained

The gnina project now offers its own Docker images, so users who want to run gnina in a container should use those instead. See: https://hub.docker.com/u/gnina.

gnina Docker Image

A Docker image that can be used to run gnina. The image can be found on Docker Hub. It can be run interactively with the following:

$ docker run \
    -it --volume "$PWD":/code:rw \
    traviswheelerlab/gnina:latest

or noninteractively with the following:

$ docker run \
    --volume "$PWD":/code:rw \
    traviswheelerlab/gnina:latest ./my_gnina_app

Both of these commands will mount the current working directory within the container at /code. This directory will also start out as the current working directory within the running container.

Description

This image attempts to make gnina a little easier to use, given that it has quite a few dependencies and isn't the easiest thing in the world to build.

Tooling

We use a GitHub Action to publish tagged versions of the container to Docker Hub: https://github.com/marketplace/actions/build-and-push-docker-images.

Authors

• George Lesica [email protected]
• Travis Wheeler [email protected]

gnina-image's Issues

Add support for tags to build.sh

We'd like to be able to build versioned images for reproducibility. Eventually we can do something fancy with tags, but for now just add a parameter to the build script with a version.

Auto-build images for tags

Right now there is a GitHub Actions workflow set up to build and push the image whenever a tag is pushed to the repo. However, the build takes too long and the builder times out. We ought to be able to do this somehow, maybe using Docker Hub's infrastructure and a service GitHub account. We could also look at using our own builder for GitHub Actions since we've got at least one routable server available to us.