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Deployments

Note

All deployment methods contain the cns executable which is free for non-profit users, see https://github.com/haddocking/haddock3/blob/main/DISCLAIMER.md.

Methods

Versions

The webapp version is what is currently checked out.

Versions of bartender, haddock3, openmm and lightdock are defined in the start of the ./Dockerfile.bartenderhaddock3 file. A version can be a git tag, branch or commit hash. They can be overwritten during build with

docker compose -f <docker compose file> build --build-arg HADDOCK3_VERSION=v3.0.0-beta.5

Docker will not detect new commits to a branch, so it is recommended to use a commit hash.

Removal

To remove all users and jobs run the following command:

docker compose -f <docker compose file> down -v

Images

The Docker images are published on https://github.com/orgs/i-VRESSE/packages .

Each image has same set of tags:

  • main, build from HEAD of the main branch
  • <version>, build from that version tag
  • latest, build latest version tag
  • pr-<number>, build from that pull request

The images are avaliable for linux amd64 and linux arm64 platforms, but arm64 images are not build on pull requests.

When a pull request is closed, you are reminded in a comment to remove the images belonging to that pull request from the registry.

bartender image

Bartender web service with haddock3, lightdock, openmm executables.

Image does contain cns executable, which is free for non-profit users, see https://github.com/haddocking/haddock3/blob/main/DISCLAIMER.md.

This image can be used to run the

  1. bartender web service, with bartender serve command
  2. bartender worker, with bartender perform command
  3. haddock3 restraints web service, with uvicorn --host 0.0.0.0 --port 5000 haddock.clis.restraints.webservice:app command

Currently the image will contain the haddock3 installed from the main branch of the haddock3 repository. Due to Docker's caching mechanism, not the latest version of the haddock3 repository will be used on rebuilds. To force a rebuild of the image with the latest haddock3, update the cachebust line in the haddock3 section of the ./Dockerfile.bartenderhaddock3 file and build the image. Building of the latest tag can be triggered by creating a new release in this repository.

certmaker image

Generates a rsa private key (/certs/private_key.pem file) and public key (/certs/public_key.pem file) pair on startup.

haddock3-webapp image

Haddock3 web application image.

haddock3-webapp-portal image

Haddock3 web application image build with /haddock3/ prefix.