Metadata-Version: 2.1
Name: pyberny
Version: 0.2
Summary: Molecular/crystal structure optimizer
Home-page: https://github.com/azag0/pyberny
Author: Jan Hermann
Author-email: dev@janhermann.cz
License: Mozilla Public License 2.0
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: Mozilla Public License 2.0 (MPL 2.0)
Classifier: Natural Language :: English
Classifier: Operating System :: Unix
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Dist: numpy

``berny`` — Molecular optimizer
===============================

This Python 2/3 package can optimize molecular and crystal structures
with respect to total energy, using nuclear gradient information.

In each step, it takes energy and Cartesian gradients as an input, and
returns a new structure estimate.

The algorithm is an amalgam of several techniques, comprising redundant
internal coordinates, iterative Hessian estimate, trust region, line
search, and coordinate weighing, mostly inspired by the optimizer in the
`Gaussian <http://gaussian.com>`_ program.

Continue to `documentation
<https://pyberny.readthedocs.io/en/latest/index.html>`_ for more information.


