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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 developing plane-wave-based density-functional theory methods. Albeit only a good year of development it already has a sizeable feature set and a performance on the same order as established packages in the field. See dftk.org and the DFTK documentation for more details.

Installation

See the asedftk instructions.

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.