Metadata-Version: 2.4
Name: wulffpack
Version: 1.4
Summary: A package for making Wulff constructions
Author: J. Magnus Rahm, Paul Erhart
Maintainer-email: The WulffPack developer team <wulffpack@materialsmodeling.org>
License-Expression: MPL-2.0
Project-URL: Documentation, https://wulffpack.materialsmodeling.org
Project-URL: Repository, https://gitlab.com/materials-modeling/wulffpack/
Keywords: chemistry,physics,scientific
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 :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Intended Audience :: Education
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Python: >=3.9
Description-Content-Type: text/x-rst
License-File: LICENSE
Requires-Dist: ase
Requires-Dist: numpy>=1.12
Requires-Dist: scipy>=0.12.0
Requires-Dist: spglib
Requires-Dist: matplotlib
Provides-Extra: test
Requires-Dist: flake8; extra == "test"
Requires-Dist: coverage; extra == "test"
Requires-Dist: pytest; extra == "test"
Requires-Dist: xdoctest; extra == "test"
Requires-Dist: sphinx_autodoc_typehints; extra == "test"
Requires-Dist: sphinx-sitemap; extra == "test"
Requires-Dist: sphinx_rtd_theme; extra == "test"
Dynamic: license-file

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://wulffpack.materialsmodeling.org>`_.

**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://spglib.readthedocs.io/>`_, **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://spglib.readthedocs.io/>`_,
* `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 `Condensed Matter and Materials 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 should be submitted via the
`gitlab issue tracker <https://gitlab.com/materials-modeling/wulffpack/issues>`_.
