fedorov 0.1.0

Installation

$ pip install fedorov --user

$ pip install fedorov --user --upgrade

git clone https://github.com/glotzerlab/fedorov.git
cd fedorov
python setup.py install --user

Documentation

• Documentation link: Website link to be added

You can also build the documentation with sphinx:

You can install sphinx using conda:

conda install sphinx

or pip:

pip install sphinx

To build the documentation, run the following commands in the source directory:

cd doc
make html
# Then open _build/html/index.html

To build a PDF of the documentation (requires LaTeX and/or PDFLaTeX):

cd doc
make latexpdf
# Then open _build/latex/fedorov.pdf

Quickstart

This package provides methods to generate known or user defined crystal structures. For example, to generate any known crystal structures from this list:

import numpy as np
from fedorov import SpaceGroup, Prototype, AflowPrototype
from fedorov import convert_to_box
# generate the exact prototype provided by Aflow, use prototype_index [0, 589]
prototype_index = 5
new_structure = AflowPrototype(prototype_index=prototype_index, print_info=True,
                               set_type=True)
basis_vectors, type_list = new_structure.get_basis_vectors()
lattice_vectors = new_structure.get_lattice_vectors()
Lx, Ly, Lz, xy, xz, yz = convert_to_box(lattice_vectors)

More example can be found here.

Testing

You can test this package by executing:

python -m pytest tests/

within the repository root directory.

Credits

See Credits.