A unified platform for computational chemists

Installation

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

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

Legal

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