dantrigne/moleqcage repository overview

⁠Instructions

⁠Install docker

Official instructions for your system can be found at the official Docker website⁠

For Ubuntu, run the following commands:

sudo apt-get update
sudo apt-get install \
    ca-certificates \
    curl \
    gnupg \
    lsb-release
curl -fsSL https://download.docker.com/linux/ubuntu/gpg | sudo gpg --dearmor -o /usr/share/keyrings/docker-archive-keyring.gpg
echo \
  "deb [arch=$(dpkg --print-architecture) signed-by=/usr/share/keyrings/docker-archive-keyring.gpg] https://download.docker.com/linux/ubuntu \
  $(lsb_release -cs) stable" | sudo tee /etc/apt/sources.list.d/docker.list > /dev/null
sudo apt-get update
sudo apt-get install docker-ce docker-ce-cli containerd.io

The following instructions should work in all modern versions of Ubuntu.

⁠Download the image

Run the following command to download this docker image:

sudo docker pull dantrigne/moleqcage

⁠Run one or several instances of the image

Allow docker to use GUI (it is enough to do this once per session, alternatively just add it to your .bashrc file):

xhost +local:docker

The following command launches an instance (a container, in Docker terms) of the software:

sudo docker run --rm --network=host --env DISPLAY=${DISPLAY} --volume="$HOME/.Xauthority:/root/.Xauthority:rw" -v /tmp/.X11-unix:/tmp/.X11-unix dantrigne/moleqcage -v <absolute_path_to_your_data>:/root

Here, the --rm option ensures that the container is destroyed after you close the software. The <absolute_path_to_your_data> is your local folder where you store files with the molecules you want to use in MoleQCage. Inside the container, it will be mounted at /root, so you will be able to load your local molecules, as well as save results. The rest of the options just ensure the communication between docker and X server.