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

A step in the workflow for custom Python code
https://github.com/molssi-seamm/custom_step

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

Last synced: about 23 hours ago
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A step in the workflow for custom Python code

• Host: GitHub
• URL: https://github.com/molssi-seamm/custom_step
• Owner: molssi-seamm
• License: bsd-3-clause
• Created: 2019-02-13T22:27:19.000Z (almost 6 years ago)
• Default Branch: main
• Last Pushed: 2023-12-12T20:08:04.000Z (about 1 year ago)
• Last Synced: 2024-12-11T15:14:14.946Z (28 days ago)
• Topics: computational-chemistry, computational-materials-science, molssi, molssi-seamm
• Language: Python
• Size: 2.03 MB
• Stars: 0
• Watchers: 2
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.rst
  • Changelog: HISTORY.rst
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE
  • Authors: AUTHORS.rst

Awesome Lists containing this project

README

        
===========

Custom Step

===========

.. image:: https://img.shields.io/github/issues-pr-raw/molssi-seamm/custom_step

   :target: https://github.com/molssi-seamm/custom_step/pulls

   :alt: GitHub pull requests

.. image:: https://github.com/molssi-seamm/custom_step/workflows/CI/badge.svg

   :target: https://github.com/molssi-seamm/custom_step/actions

   :alt: Build Status

.. image:: https://codecov.io/gh/molssi-seamm/custom_step/branch/main/graph/badge.svg

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

   :alt: Code Coverage

.. image:: https://github.com/molssi-seamm/quickmin_step/workflows/CodeQL/badge.svg

   :target: https://github.com/molssi-seamm/quickmin_step/security/code-scanning

   :alt: Code Quality

.. image:: https://github.com/molssi-seamm/custom_step/workflows/Release/badge.svg

   :target: https://molssi-seamm.github.io/custom_step/index.html

   :alt: Documentation Status

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

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

   :alt: PyPi VERSION

Description

-----------

A SEAMM plug-in for custom Python scripts in a flowchart.

This plug-in provides custom python scripting in flowcharts. The

scripts have access to the variables in the flowchart, and can set

them as well as get their values. The scripts can access all of the

functionality in the SEAMM framework as well as other installed Python

packages.

* Free software: BSD license

* Documentation: https://molssi-seamm.github.io/custom_step/index.html

Features

--------

* Read and write access to flowchart variables.

* Access to the molecular system along with all of its methods.

* Access to the tables in the flowchart.

* Standard Python, including all installed packages.

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