Using Docker to run p4vasp on Mac

Docker is a set of platform as a service products that use OS-level virtualization to deliver software in packages called containers.

Basically, Docker container is a slim version of a virtual machine. With docker, we can run application that can not usually run on Mac.

Since compiling p4vasp on Mac has gradually became a pain in the a** and apple has decided to go ARM. I decided that using docker container is probably easier to both run and manage it.

Docker installation

If you use homebrew, simply use command:

brew cask instsall docker

Alternatively, you can install it manually, check out Docker's official guide HERE.

Create a p4vasp image

An Docker image is similar to a system image but simpler. To build an image, you need a file called Dockerfile

#!/bin/bash
FROM ubuntu:16.04
RUN apt-get update && apt-get install -y p4vasp
RUN export uid=501 gid=20
RUN mkdir -p /home/developer
RUN echo "developer:x:${uid}:${gid}:Developer,,,:/home/developer:/bin/bash" >> /etc/passwd
RUN echo "developer:x:${uid}:" >> /etc/group
RUN echo "developer ALL=(ALL) NOPASSWD: ALL" >> /etc/sudoers
RUN chmod 0440 /etc/sudoers
RUN chown ${uid}:${gid} -R /home/developer

USER developer
ENV HOME /home/developer
ENTRYPOINT ["/usr/bin/p4v"]

To build the p4vasp image, type in the following command in the directory of Dockerfile.

docker build --rm -t p4vasp .

Now, we have created a Docker image called p4vasp and it's ready to go!

Some necessities

Since p4vasp is a GUI application, we need means to access its GUI. To do so, we need to create a tunnel between our p4vasp container and our host machine. [1]

To do that, we need to install socat pakcage:

brew install socat

and run it as:

socat TCP-LISTEN:6000,reuseaddr,fork UNIX-CLIENT:\"$DISPLAY\"

Note that this command will continue to run in your terminal since you instructed it to listen on port 6000. It will continue to do so until you kill it.

Run Docker image

To run p4vasp, type the following in your command line:

docker run -e DISPLAY=host.docker.internal:0 --volume=$(pwd)":/root/data:rw" -w "/root/data/" --name="p4v_tmp" p4vasp```

Now let's break this command down and see what it does:

-e DISPLAY gives our Docker container access to your monitor.
--volume gives our Docker container access to our current working directory.
-w sets the working director to /root/data
name gives our container a name
p4vasp the name of our Docker image.

Use scripts to make our life easier.

Running the docker image requires us to firstly open a terminal and use socat command, then open another window to run docker container which is kind of redundant. To make it easier, save the following commands as a script p4v.sh and give it 755 privilege.

#!/bin/bash
kill -9 $(lsof -n -i | grep 6000 | head -1 | awk '{print $2}') > /dev/null 2>&1
socat TCP-LISTEN:6000,reuseaddr,fork UNIX-CLIENT:\"$DISPLAY\" &
docker run -e DISPLAY=host.docker.internal:0 --volume=$(pwd)":/root/data:rw" -w "/root/data/" --name="p4v_tmp" p4vasp $1
kill -9 $(ps | grep "socat" | awk '{ print $1 }')
docker rm p4v_tmp > /dev/null 2>&1

Now you can run this script anywhere you want with simply one command:

p4v.sh vasprun.xml

Neat!