Metadata-Version: 2.1
Name: custom-step
Version: 2021.2.10
Summary: A SEAMM plug-in for custom Python scripts in a flowchart.
Home-page: https://github.com/molssi-seamm/custom_step
Author: Paul Saxe
Author-email: psaxe@molssi.org
License: BSD-3-Clause
Keywords: SEAMM,plug-in,flowchart,custom,python
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Platform: Windows
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Description-Content-Type: text/x-rst
Requires-Dist: seamm (>=2020.12.4)
Requires-Dist: pyyaml (>=5.3.1)

===========
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/master/graph/badge.svg
   :target: https://codecov.io/gh/molssi-seamm/custom_step
   :alt: Code Coverage

.. image:: https://img.shields.io/lgtm/grade/python/g/molssi-seamm/custom_step.svg?logo=lgtm&logoWidth=18
   :target: https://lgtm.com/projects/g/molssi-seamm/custom_step/context:python
   :alt: Code Quality

.. image:: https://github.com/molssi-seamm/custom_step/workflows/Documentation/badge.svg
   :target: https://molssi-seamm.github.io/custom_step/index.html
   :alt: Documentation Status

.. image:: https://pyup.io/repos/github/molssi-seamm/custom_step/shield.svg
   :target: https://pyup.io/repos/github/molssi-seamm/custom_step/
   :alt: Updates for Dependencies

.. 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


=======
History
=======

0.1.0 (13 February 2019)
------------------------

* First release on PyPI.

0.7.0 (17 December 2019)
------------------------

* Fixed a bug updating the display when hitting the Cancel button.

0.9 (15 April 2020)
-------------------

* Internal changes only:
  - Cleaned up the continuous integration scripts.
  - Cleaned up code and setup.

2020.12.4 (4 December 2020)
---------------------------

* Echoing the first lines of the script to Job.out to help understand
  and document the run.

2021.2.10 (10 Feb 2021)
-----------------------

* Updated the README file to give a better description.
* Updated the short description in setup.py to work with the new
  installer.
* Added keywords to better searchability.


