custom-step 2026.3.15

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

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

History

2026.3.15 – Improved error handling

• Printing a traceback for errors in Python to both job.ou and to stderr.txt in the working directory.

2023.12.3 – Removed pinning for dependencies

• Removed pinning for dependencies to allow for more flexibility in the versions of the dependencies that can be used.

• Updated to new documentation, workflows, etc.

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.