DFTK-based calculator for ASE
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Project description
DFTK-based calculator for ASE
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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.
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