This package implements projection-based embedding methods to reduce the size of a molecular Hamiltonain via embedding in DFT.
Nbed uses PySCF as a backend for chemistry caluculations, which is not supported on Windows. Alternative chemistry backends could be added, however in the mean time this package will work only for Linux and MacOS.
Note the active space code is experimental. The full space version should be stable.
Full documentation is available at https://nbed.readthedocs.io.
The package is available on PyPI and can be installed with pip:
pip install nbed
Development of Nbed uses the packaging and dependency manager uv, to install it from the command line run::
pip install uvwith this installed, you can start working on the package by running:
uv venv .venv/
uv pip install .If you would like to contribute to this codebase please first create an issue describing your feature request or bug. We'll be happy to help.
If you have made changes yourself, make sure to fork the repo and open your PR from there.