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 Condensed Matter and Materials Theory division at the Department of Physics.
When using WulffPack in your research please cite
Contribute
Bugs and feature requests should be submitted via the gitlab issue tracker.
2 maintainers
Metadata
2 maintainers
Release files for wulffpack 1.5
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Release files / wulffpack-1.5.tar.gz
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