Starting the SEAMM environment & Dashboard

Attention

The docker images are large (~ 1 GB), and may take some time to download. The first time you run a part of SEAMM, it will take some time to start up, as the image is downloaded and unpacked. Subsequent starts will be faster both because the images are cached on disk and because the various images for SEAMM share a common base image.

MacOS

If you are using MacOS you can install an application to create and start the Dashboard and JobServer. Download Dashboard.zip and unzip it in your personal Applications folder – the one insde your home directory. You can do this in Finder by dragging the file to the Applications directory under your home folder. Then double-click on Dashboard.zip to expand it, creating Dashboard.app. You can then double-click on Dashboard.app to start the SEAMM environment. You can also drag Dashboard.app to your dock to make it easier to start in the future.

Running this multiple times will do nothing if the Dashboard and JobServer are already running. If the are stopped, it will start them.

Linux

You can make an alias in your shell to start the SEAMM GUI. Add the following line to your ~/.bashrc file:

alias Dashboard='docker compose --file seamm-environment.yaml up -d'

You can then start the Dashboard and Jobserver by typing Dashboard in a terminal window.

Windows

You can make a shortcut to start the Dashboard and JobServer. Right-click on the desktop and select “New” and then “Shortcut”. In the dialog box that appears, enter the following command:

C:\Windows\System32\wsl.exe -d docker-desktop -u root -- docker compose --file seamm-environment.yaml up -d

You can then double-click on the shortcut to start the Dashboard and Jobserver.

Warning

We have not yet installed on SEAMM on Windows using Docker. We are working on this! Hopefully the above instruction will work, but we have not tested it yet.

General

Important

The directory ~/SEAMM needs to exist! If it doesn’t, please create it!

Once you have Docker installer, you can start the SEAMM environment by running the following command in the terminal:

docker compose --file seamm-environment.yaml up -d

where the file seamm-environment.yaml is like this:

version: "3.8"
name: seamm-environment
services:
  dashboard:
    container_name: Dashboard
    image: ghcr.io/molssi-seamm/dashboard:latest
    command: --dashboard-name "SEAMM (Docker)"
    restart: unless-stopped
    ports:
      - '55055:55055'
    networks:
      - seamm-network
    volumes:
      - type: bind
        source: ~/SEAMM
        target: /root/SEAMM

    # flask requires SIGINT to stop gracefully
    # (default stop signal from Compose is SIGTERM)
    stop_signal: SIGINT

  jobserver:
    container_name: JobServer
    image: ghcr.io/molssi-seamm/jobserver:latest
    command: JobServer --no-windows
    restart: unless-stopped
    # environment:
    #   - DISPLAY=host.docker.internal:0
    volumes:
      - type: bind
        source: ~/SEAMM
        target: /root/SEAMM
    - type: bind
      source: ~/.seamm.d
      target: /root/.seamm.d
      - type: bind
        source: /var/run/docker.sock
        target: /var/run/docker.sock

networks:
  seamm-network:
    driver: bridge
    name: seamm-network

You should see output like this:

psaxe@h80adf301 tmp % docker compose --file seamm-environment.yaml up -d
[+] Running 2/4
 ⠸ Network seamm-network              Created          0.4s
 ⠸ Network seamm-environment_default  Created          0.3s
 ✔ Container Dashboard                Started          0.3s
 ✔ Container JobServer                Started          0.2s
psaxe@h80adf301 tmp %

The Dashboard and JobServer should now be running. You can check the Dashboard at http://localhost:55055, and also can use the Docker Desktop window to see their status: