.. image:: https://travis-ci.org/theochem/cgrid.svg?branch=master :target: https://travis-ci.org/theochem/cgrid .. image:: https://img.shields.io/codecov/c/github/theochem/cgrid/master.svg :target: https://codecov.io/gh/theochem/cgrid .. image:: https://img.shields.io/conda/v/theochem/cgrid.svg :target: https://anaconda.org/theochem/cgrid .. image:: https://img.shields.io/conda/vn/theochem/python-cgrid.svg :target: https://anaconda.org/theochem/python-cgrid .. image:: https://img.shields.io/conda/pn/theochem/cgrid.svg :target: https://anaconda.org/theochem/cgrid .. image:: https://img.shields.io/github/release/theochem/cgrid.svg :target: https://github.com/theochem/cgrid/releases

CGrid is a library for for molecular numerical integration. In general we recommend using the new grid repository. For functionality that is present in both repositories, CGrid may have better performance. However, it is not actively maintained or developed.

Installation

When you are interested in using cgrid (without needing to modify it), you can install cgrid with conda. After installing and activating a miniconda environment, run:

.. code-block:: bash

conda install -c theochem cgrid python-cgrid

If you are interesed in working on the development of cgrid, you first need to check out the latest version from the git repository

.. code-block:: bash

git clone git@github.com:theochem/cgrid.git cd cgrid

Then install Roberto and run it in the root of the repository:

.. code-block:: bash

pip install --user --upgrade 'roberto<2.0.0' rob quality

This will build cgrid in-place and run all tests. More details for potential contributors are given in CONTRIBUTING.rst <CONTRIBUTING.rst>_.