semvec/pypi-packages huggingface dataset:
exatomic 0.6.0
A unified platform for theoretical and computational chemists.
License: Apache License Version 2.0
Keywords: quantum chemistry,jupyter notebook,visualization

[![exatomic logo](docs/source/static/logo.png)](https://exa-analytics.github.io)

*A unified platform for computational chemists*

![](docs/source/static/demo.gif)
![](docs/source/static/water-demo.gif)


# Installation
[![conda Badge](https://anaconda.org/exaanalytics/exatomic/badges/installer/conda.svg)](https://conda.anaconda.org/exaanalytics)

[![pypi badge](https://badge.fury.io/py/exatomic.svg)](https://badge.fury.io/py/exatomic)

Exa is available through [anaconda](https://www.continuum.io/downloads)

    $ conda install -c exaanalytics exatomic

or [pypi](https://pypi.python.org/pypi).

    $ pip install exatomic
    $ jupyter nbextension enable --py --sys-prefix exatomic


# Getting Started

See [docs](https://exa-analytics.github.io/exatomic/) for usage. 

Building the docs requires [sphinx](http://www.sphinx-doc.org/en/stable). On Linux or Mac:

    $ cd docs
    $ make html

On Windows:

    $ cd docs
    $ ./make.bat html


# Contributing
 
[![Travis-CI](https://travis-ci.org/exa-analytics/exatomic.svg?branch=master)](https://travis-ci.org/exa-analytics/exatomic)

[![AppVeyor](https://ci.appveyor.com/api/projects/status/0r60r3n1w52mi4mj?svg=true)](https://ci.appveyor.com/project/avmarchenko/exatomic)

[![Codacy Badge](https://app.codacy.com/project/badge/Grade/5d09bae30d6746d1be212f881579bae3)](https://www.codacy.com/gh/exa-analytics/exatomic?utm_source=github.com&amp;utm_medium=referral&amp;utm_content=exa-analytics/exatomic&amp;utm_campaign=Badge_Grade)

[![Coverage Status](https://coveralls.io/repos/github/exa-analytics/exatomic/badge.svg?branch=master)](https://coveralls.io/github/exa-analytics/exatomic?branch=master)


For a development ready installation:

    $ git clone https://github.com/exa-analytics/exatomic.git
    $ cd exatomic
    $ pip install -e .
    $ jupyter nbextension install --py --symlink --sys-prefix exatomic
    $ jupyter nbextension enable --py --sys-prefix exatomic

Note that this requires npm. On Windows, symlinks will not work but as a work-
around, extensions can be recompiled and reinstalled upon edits without the
need to reinstall the package.


# Reference
[![DOI](https://zenodo.org/badge/23807/exa-analytics/exatomic.svg)](https://zenodo.org/badge/latestdoi/23807/exa-analytics/exatomic)  


# Legal
[![Apache License 2.0](http://img.shields.io/:license-apache-blue.svg?style=flat-square)](http://www.apache.org/licenses/LICENSE-2.0)  
Copyright (c) 2015-2022, Exa Analytics Development Team  
Distributed under the terms of the Apache License 2.0