Description:
asedftk 0.2.7
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.
License
For personal and professional use. You cannot resell or redistribute these repositories in their original state.
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