mizu-bai / multiwfn-in-docker

Package Multifwn in docker

Multiwfn in Docker

Introduction

Running Linux version Multiwfn in Docker.

Usage

Without GUI

$ docker pull mizubai/multiwfn:nogui # optional
$ docker run -it --rm -v $(pwd):/source -v /path/to/Multiwfn_noGUI:/opt/Multiwfn_bin mizubai/multiwfn:gui Multiwfn

With GUI

1. Install XQuartz
2. Add xhost + localhost to shell profile
3. Run

$ docker pull mizubai/multiwfn:gui # optional
$ docker run -it --rm -v $(pwd):/source -v /path/to/Multiwfn:/opt/Multiwfn_bin -v /tmp/.X11-unix:/tmp/.X11-unix -e DISPLAY=host.docker.internal:0 mizubai/multiwfn:gui Multiwfn

Tips

You can define an alias.

alias Multiwfn='docker run -it --rm -v $(pwd):/source -v /path/to/Multiwfn:/opt/Multiwfn_bin -v /tmp/.X11-unix:/tmp/.X11-unix -e DISPLAY=host.docker.internal:0 mizubai/multiwfn:gui Multiwfn'

Simplified Chinese Version

Multiwfn 3.8 (dev) on macOS