Metadata-Version: 2.1
Name: bmatrix
Version: 1.0.1
Summary: Package with tools for generating internal coordiantes and the corresponding B matrix for molecules and for periodic systems.
Home-page: https://github.com/lmmentel/bmatrix
License: GNU
Keywords: coordinates,internal,molecules,geometry,solids
Author: Lukasz Mentel
Author-email: lmmentel@gmail.com
Maintainer: Lukasz Mentel
Maintainer-email: lmmentel@gmail.com
Requires-Python: >=3.8,<3.10
Classifier: License :: Other/Proprietary License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Requires-Dist: numpy (>=1.21.1,<2.0.0)
Requires-Dist: scipy (>=1.7.1,<2.0.0)
Project-URL: Repository, https://github.com/lmmentel/bmatrix
Description-Content-Type: text/x-rst

===============
bmatrix package
===============

This package contains tools for generating internal coordiantes and the
corresponding B matrix [1]_ for molecules as well as for periodic systems. It
is a part of of the GADGET suite and if you use ``bmatrix`` in a scientific
publication, please cite it as:

  Bučko, T., Hafner, J., & Ángyán, J. G. (2005). Geometry optimization of
  periodic systems using internal coordinates. *The Journal of Chemical Physics*,
  122(12), 124508. `doi:10.1063/1.1864932 <http://doi.org/10.1063/1.1864932>`_


.. [1] Wilson, E. B., Decius, J. C., & Cross, P. C. (1955). Molecular Vibrations: The
   Theory of Infrared and Raman Vibrational Spectra. book, Dover Publications.

