A python module to operate BerkeleyGW
We recommend learning the basic usage from the examples provided with the source distribution in doc/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>?
- Python 3.10+
- numpy 1.24+
- pymatgen 2024+
- BerkeleyGW 4.0+
Note that the binary executables of BerkeleyGW must be found in your PATH environment variable.
Install using pip:
pip install BGWpy
Or using uv:
uv pip install BGWpy
For development, clone the repository and install with dev dependencies:
git clone https://github.com/BerkeleyGW/BGWpy.git
cd BGWpy
uv sync
After installation, run the configuration script to generate a runtime
configuration file ~/.BGWpyrc:
python -m BGWpy
You can then modify this file as needed. Most options represent default values and can be overridden when using the module.
This software is free to use under the BSD license. See LICENSE.txt for more information.