Metadata-Version: 2.1
Name: pyberny
Version: 0.3.3
Summary: Molecular/crystal structure optimizer
Home-page: https://github.com/azag0/pyberny
Author: Jan Hermann
Author-email: dev@janhermann.cz
License: UNKNOWN
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
Description-Content-Type: text/markdown
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.

## Installing

Install and update using [pip](https://pip.pypa.io/en/stable/quickstart/):

```
pip install -U pyberny
```

## Example

```python
from berny import Berny, geomlib

optimizer = Berny(geomlib.readfile('geom.xyz'))
for geom in optimizer:
    # get energy and gradients for geom
    optimizer.send((energy, gradients))
```

## Links

-   Documentation: <https://pyberny.readthedocs.io/en/latest/>


