Custom Step

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.

Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award ACI-1547580