OpenDFT is a free and open source software that brings cutting edge solid state research to the people. It is a graphical program that interacts with various scientific terminal based solid state software packages. It visualizes inputs, such as the crystal structure and outputs, such as band structures and optical spectra and can start and control calculations, which are done by the respective scientific solid state package. OpenDFT is designed to be DFT engine agnostic so that you can easily switch between different scientific codes and compare results seamlessly. At the moment it supports
- exciting
- nwchem
- QuantumEspresso
- abinit
We are working on supporting more open source packages such as for example siesta.
OpenDFT runs on windows and linux and python versions 2 and 3. In order to be able to run it you need to install its dependencies.
OpenDFT depends on QT4, which is already installed on many systems. If it is not installed, you can install it for distributions with the debian package manager (ubuntu, debian, linux mint) with
sudo apt-get install qt4-default
Then download the packaged OpenDFT program from the release page
Unzip the file and execute the OpenDFT executable in the folder from a terminal:
cd OpenDFT
./OpenDFT
Add following command to your ~/.bashrc in order to be able to open OpenDFT everywhere from the terminal
alias OpenDFT=/directory/where/you/where/you/want/to/install/OpenDFT/OpenDFT
Now you can start OpenDFT with the command "OpenDFT" in the terminal.
One of the dependencies (mayavi) is not easy to install for python3 on linux . Therefore we recommend to use python2. Here is a step-by-step instruction how to install OpenDFT:
sudo apt-get update
sudo apt-get install python3-numpy python3-pip python3-scipy python3-matplotlib
sudo apt-get install python3-dev -y
sudo apt-get install python3-qt4
sudo apt-get install python3-vtk python3-setuptools python3-configobj
sudo pip3 install mayavi (or "pip3 install --user mayavi".
Then always do this for the following commmand)
sudo apt-get install python3-pyside
sudo pip3 install six
sudo pip3 install periodictable
sudo pip3 install pymatgen (This is optional and will add optional functionality)
sudo apt-get install git
cd folder/where/you/want/to/install/
git clone https://github.com/JannickWeisshaupt/OpenDFT.git
cd OpenDFT
./main.py
Add following command to your ~/.bashrc in order to be able to open OpenDFT everywhere from the terminal
alias OpenDFT=/directory/where/you/where/you/want/to/install/OpenDFT/main.py
Now you can start OpenDFT with the command "OpenDFT" in the terminal.
For the full functionality of OpenDFT you also need to install scientific solid state packages that will perform the calculations.
sudo apt-get install nwchem
sudo apt-get install quantum-espresso
Download the latest release here and follow the instructions here and here.
To update cd into the OpenDFT folder and then perform
git pull
It is pretty difficult to install the solid state software packages on windows. It may be possible with mingw. OpenDFT however runs on windows. You just need to install python3 and the dependencies. For installing the dependencies we recommend Christoph Gohlke's awesome repository of precompiled windows binaries. The dependencies, which can be installed from Gohlke's repository are:
- pyqt4
- numpy
- scipy
- matplotlib
- vtk
- mayavi
Just download the right file from the repository and install it via pip with for example:
cd directory/where/I/downloaded/the/file
pip install PyQt4‑4.11.4‑cp36‑cp36m‑win_amd64.whl
This would be the right file for python3.6 and the 64 bit version of python as indicated by cp36m_amd64
Finally install git from here and do:
cd folder/where/you/want/to/install/opendft
git clone https://github.com/JannickWeisshaupt/OpenDFT.git
cd OpenDFT
python main.py