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update readme
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jhrmnn committed Oct 14, 2018
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12 changes: 10 additions & 2 deletions README.md
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# `berny` — Molecular optimizer

[![build](https://img.shields.io/travis/azag0/pyberny/master.svg)](https://travis-ci.org/azag0/pyberny)
[![coverage](https://img.shields.io/codecov/c/github/azag0/pyberny.svg)](https://codecov.io/gh/azag0/pyberny)
![python](https://img.shields.io/pypi/pyversions/pyberny.svg)
[![pypi](https://img.shields.io/pypi/v/pyberny.svg)](https://pypi.org/project/pyberny/)
[![commits since](https://img.shields.io/github/commits-since/azag0/pyberny/latest.svg)](https://github.com/azag0/pyberny/releases)
[![last commit](https://img.shields.io/github/last-commit/azag0/pyberny.svg)](https://github.com/azag0/pyberny/commits/master)
[![license](https://img.shields.io/github/license/azag0/pyberny.svg)](https://github.com/azag0/pyberny/blob/master/LICENSE)

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.
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## Installing

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

```
pip install -U pyberny
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## Links

- Documentation: <https://pyberny.readthedocs.io/en/latest/>
- Documentation: <https://azag0.github.io/pyberny>
4 changes: 3 additions & 1 deletion docs/conf.py
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sys.path.insert(0, os.path.abspath('..'))


class Mock(MagicMock):
@classmethod
def __getattr__(cls, name):
return MagicMock()


MOCK_MODULES = ['numpy', 'numpy.linalg']
sys.modules.update((mod_name, Mock()) for mod_name in MOCK_MODULES)

metadata = toml.load(open('../pyproject.toml'))['tool']['poetry']

project = 'pyberny'
project = 'berny'
version = metadata['version']
author = ' '.join(metadata['authors'][0].split()[:-1])
description = metadata['description']
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