https://github.com/theochem/cgrid
C++ version of horton (2.x) grid functionality
https://github.com/theochem/cgrid
Last synced: about 1 year ago
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C++ version of horton (2.x) grid functionality
- Host: GitHub
- URL: https://github.com/theochem/cgrid
- Owner: theochem
- License: gpl-3.0
- Created: 2015-11-13T20:12:37.000Z (over 10 years ago)
- Default Branch: master
- Last Pushed: 2024-02-01T19:07:56.000Z (over 2 years ago)
- Last Synced: 2025-03-31T01:11:07.610Z (over 1 year ago)
- Language: C++
- Homepage:
- Size: 292 KB
- Stars: 4
- Watchers: 4
- Forks: 1
- Open Issues: 3
-
Metadata Files:
- Readme: README.rst
- Contributing: CONTRIBUTING.rst
- License: COPYING
Awesome Lists containing this project
README
.. 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](grid.qcdevs.org) [repository](https://github.com/theochem/grid). 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 `_.