Metadata-Version: 2.1
Name: wulffpack
Version: 1.2
Summary: A package for making Wulff constructions
Home-page: https://wulffpack.materialsmodeling.org/
Author: J. Magnus Rahm, Paul Erhart
Author-email: wulffpack@materialsmodeling.org
License: Mozilla Public License 2.0 (MPL 2.0)
Platform: UNKNOWN
Classifier: Development Status :: 5 - Production/Stable
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.7
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: Mozilla Public License 2.0 (MPL 2.0)
Classifier: Topic :: Scientific/Engineering :: Physics
License-File: LICENSE

WulffPack
=========

**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 <https://materials-modeling.gitlab.io/wulffpack>`_.

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

.. code-block:: python

    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 <https://wiki.fysik.dtu.dk/ase>`_ and 
`Spglib <https://atztogo.github.io/spglib/>`_, **WulffPack** handles any
crystalline symmetry. **WulffPack** also provides the backbone of 
`a web application in SHARC
<https://sharc.materialsmodeling.org/wulff_construction>`_,
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

* `ASE <https://wiki.fysik.dtu.dk/ase>`_,
* `Spglib <https://atztogo.github.io/spglib/>`_,
* `NumPy <https://www.numpy.org/>`_,
* `SciPy <https://docs.scipy.org>`_, and
* `Matplotlib <https://matplotlib.org/>`_.

Credits
-------

**WulffPack** has been developed at Chalmers University of Technology in
Gothenburg (Sweden) in the `Materials and Surface Theory division
<https://www.materialsmodeling.org>`_ 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)
| `doi: 10.21105/joss.01944 <https://doi.org/10.21105/joss.01944>`_

Contribute
----------

Bugs and feature requests are ideally submitted via the
`gitlab issue tracker <https://gitlab.com/materials-modeling/wulffpack/issues>`_.
The development team can also be reached by email via
wulffpack@materialsmodeling.org.

