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README.md

DFTK-based calculator for ASE

Documentation Build Status Installation

Small wrapper around the density-functional toolkit (DFTK) to provide a calculator interface compatible with ASE, the atomistic simulation environment.

DFTK is a small library of Julia algorithms for experimentation with plane-wave-based density-functional theory (PWDFT) methods. Its performance is on the same order of magnitude as established packages in the field. See dftk.org and the DFTK documentation for more details.

Installation

  1. Install Julia e.g. by downloading the binary. The use of at least Julia 1.4 is required. It is highly recommended you install Julia before installing asedftk.
  2. Install asedftk from PyPi:
    pip install asedftk
    
    This automatically installs the PyJulia package, which allows Julia and Python codes to interoperate with each other.
  3. Install the Julia dependencies of asedftk:
    python3 -c "import asedftk; asedftk.install()"
    
  4. That's it, you're all set. But please note: Due to some limitations in some Linux distros like Debian or Ubuntu you might need to run your Python scripts with the python-jl wrapper if you want to use asedftk in them. I.e. if you have written a calculation script script.py you might need to start it as python-jl script.py in order to be able to use asedftk.

Basic usage

asedftk.DFTK is basically a class wrapping around DFTK and making it an ASE calculator. Just use it like any other calculator class. For example:

from asedftk import DFTK
from ase.build import bulk

atoms = bulk("Si")
atoms.calc = DFTK()
print(atoms.get_potential_energy())

More details can be found in the asedftk documentation.

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