Official docs: http://pythonhosted.org/abipy/

Abipy is an open-source library for analyzing the results produced by ABINIT (http://www.abinit.org), an open-source program for the ab-initio calculation of the physical properties of materials within Density Functional Theory (DFT). Abipy is written in Python and is designed with the philosophy that you should be able to create simple plots with just a few commands.

Abipy is free to use. However, we also welcome your help to improve this library by making your own contributions. These contributions can be in the form of additional tools or modules you develop, or even simple things such as bug reports. Please report any bugs and issues at abipy's Github page.

The version at the Python Package Index (PyPI) is always the latest stable release that will be hopefully, be relatively bug-free. The easiest way to install abipy is to use easy_install or pip, as follows:

easy_install abipy

or:

pip install abipy

The developmental version is at the abipy's Github repo. The Github version include test files for complete unit testing. After cloning the source, you can type:

python setup.py install

or to install the package in developmental mode:

python setup.py develop

To run the suite of unittests, make sure you have nose installed and then just type:

nosetests

in the abipy root directory.

All required dependencies should be automatically taken care of if you install abipy using easy_install or pip. Otherwise, these packages should be available on PyPI.

1. Python 2.7+ required.
2. pymatgen 2.8.7+
3. numpy - For array, matrix and other numerical manipulations.
4. matplotlib 1.1+
5. scipy 0.10+
6. netCDF4
7. pyyaml 3.1.0+

Optional libraries that are required if you need certain features:

1. wxPython - For the GUI

Mac users can download the

Linux users:

TODO

The directory abipy.gui.demos contains demos that can be used to test the installation (run the script runall.py to have an overview of the different graphical interfaces).

Here are some quick examples of the core capabilities and objects. For a more detailed list of the features, look at the example page http://pythonhosted.org/abipy/examples/index.html of the official documentation.

>>> from abipy import abilab
>>>

The above example illustrates only the most basic capabilities of abipy.

Users are strongly encouraged to explore the detailed api docs.

Abipy is released under the GNU GPL License. The terms of the license are as follows:

abipy is free software: you can redistribute it and/or modify
it under the terms of the GNU Lesser General Public License as published by
the Free Software Foundation, either version 2.1 of the License, or
(at your option) any later version.

abipy is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
GNU Lesser General Public License for more details.

You should have received a copy of the GNU Lesser General Public License along with abipy.  
If not, see <http://www.gnu.org/licenses/>.