How to install OpenDFT

OpenDFT is very easy to install on its own. Just follow the steps below and it should work. OpenDFT relies on DFT codes, e.g. exciting, abinit etc. that are installed on your system. They must be available in the terminal that start OpenDFT with their standard name, i.e. excitingser for exciting, abinit for abinit etc., otherwise they cannot be used.

  • Download the latest release from the OpenDFT release page and save it on your work station.
  • Extract the archive (for linux use the .tar.gz one) somewhere on your machine
  • Add the OpenDFT executable in the OpenDFT directory to your PATH variable or make an alias, e.g for bash open the ~/.bashrc file and add:
    alias OpenDFT=/home/user/path/to/OpenDFT/OpenDFT
  • Reload the environmental variable of the terminal with source ~/.bashrc or simply restart the terminal.
  • Type OpenDFT in your terminal to start OpenDFT

If OpenDFT does not start and some errors appear in the terminal try to install qt4 on your system, for e.g. ubuntu use
sudo apt install qt4-default.

DFT codes installation

OpenDFT is a graphical user interface to command line quantum chemistry and/or DFT codes. As such it requires those to be installed and accessible through their standard names in the terminal that started OpenDFT, i.e. through the environmental variables supplied to OpenDFT. Below is a “how to install” list of the supported codes.

Nwchem

sudo apt-get install nwchem
or download the nwchem-release and follow these instructions
Afterwards the command nwchem should work in the terminal.

Quantum espresso

sudo apt-get install quantum-espresso
or download