https://github.com/molssi-seamm/solvate_step

https://github.com/molssi-seamm/solvate_step

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 3 months ago
JSON representation

• Host: GitHub
• URL: https://github.com/molssi-seamm/solvate_step
• Owner: molssi-seamm
• License: bsd-3-clause
• Created: 2020-05-13T20:20:07.000Z (about 5 years ago)
• Default Branch: master
• Last Pushed: 2021-04-27T20:15:30.000Z (about 4 years ago)
• Last Synced: 2025-01-08T00:55:53.635Z (5 months ago)
• Topics: computational-chemistry, computational-materials-science, molssi, molssi-seamm
• Language: Python
• Size: 59.6 KB
• Stars: 0
• Watchers: 3
• Forks: 0
• Open Issues: 1
• Metadata Files:
  • Readme: README.rst
  • Changelog: HISTORY.rst
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE
  • Authors: AUTHORS.rst

Awesome Lists containing this project

README

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

solvate step

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

.. image:: https://img.shields.io/travis/molssi-seamm/solvate_step.svg

   :target: https://travis-ci.org/molssi-seamm/solvate_step

   :alt: Build Status

.. image:: https://codecov.io/gh/molssi-seamm/solvate_step/branch/master/graph/badge.svg

   :target: https://codecov.io/gh/molssi-seamm/solvate_step

   :alt: Code Coverage

.. image:: https://img.shields.io/lgtm/grade/python/g/molssi-seamm/solvate_step.svg?logo=lgtm&logoWidth=18

   :target: https://lgtm.com/projects/g/molssi-seamm/solvate_step/context:python

   :alt: Code Quality

.. image:: https://readthedocs.org/projects/solvate-step/badge/?version=latest

   :target: https://solvate-step.readthedocs.io/en/latest/?badge=latest

   :alt: Documentation Status

.. image:: https://pyup.io/repos/github/molssi-seamm/solvate_step/shield.svg

   :target: https://pyup.io/repos/github/molssi-seamm/solvate_step/

   :alt: Updates for Dependencies

.. image:: https://img.shields.io/pypi/v/solvate_step.svg

   :target: https://pypi.python.org/pypi/solvate_step

   :alt: PyPi VERSION

A step in a SEAMM flowchart for solvating systems using Packmol

* Free software: BSD license

* Documentation: https://solvate-step.readthedocs.io.

Features

--------

* TODO

Credits

---------

This package was created with Cookiecutter_ and the `molssi-seamm/cookiecutter-seamm-plugin`_ project template.

.. _Cookiecutter: https://github.com/audreyr/cookiecutter

.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin

Developed by the Molecular Sciences Software Institute (MolSSI_),

which receives funding from the `National Science Foundation`_ under

award ACI-1547580

.. _MolSSI: https://www.molssi.org

.. _`National Science Foundation`: https://www.nsf.gov