Installation

In case you don't have a working Julia installation yet, first download the Julia binaries and follow the Julia installation instructions. At least Julia 1.6 is required for DFTK.

Afterwards you can install DFTK like any other package in Julia. For example run in your Julia REPL terminal:

import Pkg
Pkg.add("DFTK")

which will install the latest DFTK release. Alternatively (if you like to be fully up to date) install the master branch:

import Pkg
Pkg.add(name="DFTK", rev="master")

DFTK is continuously tested on Debian, Ubuntu, mac OS and Windows and should work on these operating systems out of the box.

That's it. With this you are all set to run the code in the Tutorial or the examples directory.

Recommended optional python dependencies

While not strictly speaking required to use DFTK, a large number of convenience features (such as reading standard Input and output formats) are based on ASE, the atomistic simulation environment. The installation of the ASE python package is therefore strongly recommended. To do so first find out which version of python is used by the PyCall.jl package. You can do this for example with the Julia commands

using PyCall
PyCall.python

Then use the corresponding package manager (usually apt, pip, pip3 or conda) to install ASE, for example

pip install ase

or

conda install -c conda-forge ase

See also the installation instructions in the ASE documentation.

Developer setup

If you want to start developing DFTK Julia has the option to automatically keep track of the changes of the sources during development. This means, for example, that Revise will automatically be aware of the changes you make to the DFTK sources and automatically reload your changes inside an active Julia session. To achieve such a setup you have two recommended options:

1. Add a development version of DFTK to the global Julia environment:

   import Pkg
   Pkg.develop("DFTK")

   This clones DFTK to the path ~/.julia/dev/DFTK" (on Linux). Note that with this method you cannot install both the stable and the development version of DFTK into your global environment.

2. Clone DFTK into a location of your choice

   $ git clone https://github.com/JuliaMolSim/DFTK.jl /some/path/

   Whenever you want to use exactly this development version of DFTK in a Julia environment (e.g. the global one) add it as a develop package:

   import Pkg
   Pkg.develop("/some/path/")

   To run a script or start a Julia REPL using exactly this source tree as the DFTK version, use the --project flag of Julia, see this documentation for details. For example to start a Julia REPL with this version of DFTK use

   $ julia --project=/some/path/

   The advantage of this method is that you can easily have multiple clones of DFTK with potentially different modifications made.