https://github.com/theochem/cellcutoff

Library for periodic boundary conditions and real-space cutoff calculations
https://github.com/theochem/cellcutoff

Last synced: over 1 year ago
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Library for periodic boundary conditions and real-space cutoff calculations

• Host: GitHub
• URL: https://github.com/theochem/cellcutoff
• Owner: theochem
• License: gpl-3.0
• Created: 2017-08-09T13:42:01.000Z (almost 9 years ago)
• Default Branch: master
• Last Pushed: 2019-05-07T18:47:45.000Z (about 7 years ago)
• Last Synced: 2025-01-18T11:22:36.416Z (over 1 year ago)
• Language: C++
• Size: 678 KB
• Stars: 1
• Watchers: 5
• Forks: 2
• Open Issues: 2
• Metadata Files:
  • Readme: README.rst
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE.txt

Awesome Lists containing this project

README

          
.. image:: https://travis-ci.com/theochem/cellcutoff.svg?branch=master

    :target: https://travis-ci.com/theochem/cellcutoff/builds

.. image:: https://img.shields.io/codecov/c/github/theochem/cellcutoff/master.svg

    :target: https://codecov.io/gh/theochem/cellcutoff

.. image:: https://img.shields.io/conda/v/theochem/cellcutoff.svg

    :target: https://anaconda.org/theochem/cellcutoff

.. image:: https://img.shields.io/conda/vn/theochem/python-cellcutoff.svg

    :target: https://anaconda.org/theochem/python-cellcutoff

.. image:: https://img.shields.io/conda/pn/theochem/cellcutoff.svg

    :target: https://anaconda.org/theochem/cellcutoff

.. image:: https://img.shields.io/github/release/theochem/cellcutoff.svg

    :target: https://github.com/theochem/cellcutoff/releases

CellCutoff is a library for periodic boundary conditions and real-space

cutoff calculations.

Installation

============

When you are interested in using cellcutoff (without needing to modify it), you

can install cellcutoff with conda. After installing and activating a miniconda

environment, run:

.. code-block:: bash

  conda install -c theochem cellcutoff python-cellcutoff

If you are interesed in working on the development of cellcutoff, you first need

to check out the latest version from the git repository

.. code-block:: bash

  git clone git@github.com:theochem/cellcutoff.git

  cd cellcutoff

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 cellcutoff in-place and run all tests. More details for

potential contributors are given in `CONTRIBUTING.rst `_.