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A unified platform for theoretical and computational chemists.

Project description

exatomic logo

A unified platform for computational chemists

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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

Travis-CI

AppVeyor

Codacy Badge

Coverage Status

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

Project details


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