Skip to main content

DFTK-based calculator for ASE

Project description

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.

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

asedftk-0.2.7.tar.gz (14.7 kB view hashes)

Uploaded source

Built Distribution

asedftk-0.2.7-py3-none-any.whl (15.4 kB view hashes)

Uploaded py3

Supported by

AWS AWS Cloud computing Datadog Datadog Monitoring Facebook / Instagram Facebook / Instagram PSF Sponsor Fastly Fastly CDN Google Google Object Storage and Download Analytics Huawei Huawei PSF Sponsor Microsoft Microsoft PSF Sponsor NVIDIA NVIDIA PSF Sponsor Pingdom Pingdom Monitoring Salesforce Salesforce PSF Sponsor Sentry Sentry Error logging StatusPage StatusPage Status page