DFTK-based calculator for ASE
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.
See the asedftk instructions.
asedftk.DFTK is basically a class wrapping around DFTK and making it an
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.