aflow

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AFLOW Python API

Python API wrapping the AFLUX API language for AFLOW library. Note: This is not an official repo of the AFLOW consortium and is not maintained by them. API Documentation <https://rosenbrockc.github.io/aflow/>__.

If you use this package, please cite it:

::

@ARTICLE{2017arXiv171000813R, author = {{Rosenbrock}, C.~W.}, title = "{A Practical Python API for Querying AFLOWLIB}", journal = {ArXiv e-prints}, archivePrefix = "arXiv", eprint = {1710.00813}, primaryClass = "cs.DB", keywords = {Computer Science - Databases}, year = 2017, month = sep, adsurl = {http://adsabs.harvard.edu/abs/2017arXiv171000813R}, adsnote = {Provided by the SAO/NASA Astrophysics Data System} }

Quickstart

Install aflow from the python package index:

::

pip install aflow

Or alternatively install aflow from conda using:

::

conda install -c conda-forge aflow

Open an ipython notebook or terminal and execute the query from the paper:

.. code:: python

from aflow import *

result = search(batch_size=20 ).select(K.agl_thermal_conductivity_300K ).filter(K.Egap > 6).orderby(K.agl_thermal_conductivity_300K, True)

Now, you can just iterate over the results.

for entry in result: print(entry.Egap)

aflow supports lazy evaluation. This means that if you didn’t ask for a particular property during the initial query, you can just ask for it later and the request will happen transparently in the background.

Python 2 Support

Although the package was originally designed to be compatible with both python 2 and python 3, python 2 has reached the end of its life. As such, we don’t guarantee anymore that it will work.

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