ATOMScience-org / AMPL

The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
MIT License
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Add dockerfiles. Makefile + CI Build script #355

Closed Kartstig closed 2 months ago

Kartstig commented 2 months ago

This brings over some of the work that I did while getting Precision FDA running. There are a couple main points:

  1. New Dockerfiles The major differences here are that bypassing a virtualenv (since we are using Docker), and I'm cleaning up some things after build in order to reduce image size
  2. Added Makefile This is handy when I need to perform certain commands which can be comprised of multiple steps. Some of these types of solutions already exist in other scripts, but I think this might be a good place to consolidate all your developer scripts. I created some documentation around this in Makefile.md
  3. Action on release to build and upload using GithubActions Whenever a release is created a build will run on Actions and do all the docker build steps for you. You will need to configure the DOCKER_USERNAME and DOCKER_PASSWORD

I'm happy to walk through all of this and give a demo of the Makefile

TODO:

Kartstig commented 2 months ago

I think the last item on this PR is to default the ARCH to the current OS architecture, reflected in the TODO list