Metadata-Version: 2.4
Name: BGWpy
Version: 4.0.0
Summary: A modern Python interface for BerkeleyGW workflows
Author-email: Gabriel Antonius <gabriel.antonius@uqtr.ca>
Maintainer-email: Gabriel Antonius <gabriel.antonius@uqtr.ca>
License-Expression: BSD-3-Clause-LBNL
Project-URL: Homepage, https://github.com/BerkeleyGW/BGWpy
Project-URL: Repository, https://github.com/BerkeleyGW/BGWpy
Project-URL: Documentation, https://github.com/BerkeleyGW/BGWpy
Project-URL: Bug Tracker, https://github.com/BerkeleyGW/BGWpy/issues
Keywords: BerkeleyGW,GW,BSE,DFT,computational-physics,materials-science,electronic-structure
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Typing :: Typed
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE.txt
Requires-Dist: h5py>=3.16.0
Requires-Dist: numpy>=1.24
Requires-Dist: pymatgen>=2024
Requires-Dist: xmltodict>=1.0.2
Dynamic: license-file

<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 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>?

## Requirements

- 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.

## Installing

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.

## License

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