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A package for making Wulff constructions

Project description

WulffPack is a tool for making Wulff constructions, typically for minimizing the energy of nanoparticles. A detailed description of the functionality provided as well as an extensive tutorial can be found in the user guide.

WulffPack constructs both continuum models and atomistic structures for further modeling with, e.g., molecular dynamics or density functional theory.

from wulffpack import SingleCrystal
from ase.io import write
surface_energies = {(1, 1, 1): 1.0, (1, 0, 0): 1.2}
particle = SingleCrystal(surface_energies)
particle.view()
write('atoms.xyz', particle.atoms)

With the help of ASE and Spglib, WulffPack handles any crystalline symmetry. WulffPack also provides the backbone of a web application in SHARC, in which Wulff constructions for cubic crystals can be created interactively.

Installation

In the most simple case, WulffPack can be installed using pip as follows:

pip3 install wulffpack --user

or alternatively:

python3 -m pip install wulffpack --user

WulffPack is based on Python3 and invokes functionality from other Python libraries including

Credits

WulffPack has been developed at Chalmers University of Technology in Gothenburg (Sweden) in the Materials and Surface Theory division at the Department of Physics.

When using WulffPack in your research please cite

J. Magnus Rahm and Paul Erhart
WulffPack: A Python package for Wulff constructions
J. Open Source Softw. 5, 1944 (2020)

Contribute

Bugs and feature requests are ideally submitted via the gitlab issue tracker. The development team can also be reached by email via wulffpack@materialsmodeling.org.

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