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A unified platform for theoretical and computational chemists.

Project description

[![exatomic logo](docs/source/static/logo.png)](

A unified platform for computational chemists

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

# Installation [![conda Badge](](

[![pypi badge](](

Exa is available through [anaconda](

$ conda install -c exaanalytics exatomic

or [pypi](

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

# Getting Started

See [docs]( for usage.

Building the docs requires [sphinx]( On Linux or Mac:

$ cd docs $ make html

On Windows:

$ cd docs $ ./make.bat html

# Contributing



[![Codacy Badge](](

[![Coverage Status](](

For a development ready installation:

$ git clone $ 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](](

# Legal [![Apache License 2.0](]( Copyright (c) 2015-2022, Exa Analytics Development Team Distributed under the terms of the Apache License 2.0

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