A python module to operate BerkeleyGW

Documentation

We recommend learning the basic usage from the examples provided with the source distribution in ~BGWpy/Examples/. The docstrings of the various objects also contain information and can be accessed from a python interpreter with

help(BGWpy.<object>)

or from ipython with

In  [1]: BGWpy.<object>?

Requirements

The following software and modules are required to use BGWpy.

• python 3 and python 2 compatible
• numpy 1.6+ (http://www.scipy.org/)
• pymatgen 4.0+ (http://pymatgen.org/)
• BerkeleyGW 1.2+ (http://www.berkeleygw.org/)

Note that the binary executables of BerkeleyGW must be found in your PATH environment variable.

Installing

Automatic installation:

python -m pip install BGWpy

Manual installation: once you have satisfied the requirements, install the package with

python setup.py install

Whether you install automatically of manually, you should run the script BGWpy_make_config_file.py to generate a runtime configuration file ~/.BGWpyrc which you can then modify. Most options in this file represent default values, and can be overridden when using the module.

License

This software is free to use under the BSD license. See license.txt for more information.