https://github.com/exa-analytics/exatomic

A unified platform for theoretical and computational chemists
https://github.com/exa-analytics/exatomic

chemistry computational-chemistry theoretical-physics visualization

Last synced: about 23 hours ago
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A unified platform for theoretical and computational chemists

• Host: GitHub
• URL: https://github.com/exa-analytics/exatomic
• Owner: exa-analytics
• License: apache-2.0
• Created: 2016-01-08T16:54:26.000Z (almost 9 years ago)
• Default Branch: main
• Last Pushed: 2024-10-13T13:37:53.000Z (3 months ago)
• Last Synced: 2024-12-26T04:09:19.877Z (8 days ago)
• Topics: chemistry, computational-chemistry, theoretical-physics, visualization
• Language: Python
• Homepage: https://exa-analytics.github.io/exatomic
• Size: 214 MB
• Stars: 19
• Watchers: 5
• Forks: 12
• Open Issues: 26
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

Awesome Lists containing this project

README

        
[![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&utm_medium=referral&utm_content=exa-analytics/exatomic&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