BGWpy
BerkeleyGW python
Install / Use
/learn @BerkeleyGW/BGWpyREADME
<a href="url"><img src="https://github.com/BerkeleyGW/BGWpy/blob/master/dev/logo/BGWpy.png" height="300" ></a><br clear="all" />
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.
