table-step 2025.6.1

A SEAMM plug-in for data tables in a flowchart.

SEAMM Table Plug-in

A SEAMM plug-in for data tables in a flowchart.

• Free software: BSD-3-Clause

• Documentation: https://molssi-seamm.github.io/table_step/index.html

• Code: https://github.com/molssi-seamm/table_step

Features

• Creation of datatables with named, typed columns.

• Reading and writing data to the table.

• Printing and saving to CSV files.

• Accessible in custom scripts.

• Can loop over the rows in a flowchart.

Acknowledgements

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 OAC-1547580 and CHE-2136142.

History

2025.6.1 – Enhancement to allow paths with directories.

• As in reading/writing structures, paths beginning with ‘/’ are relative to the root of the job, and relative paths are relative to the directory where the table step is invoked.

2023.11.10 – Bugfix: title of edit dialog was wrong

2023.10.30 – Cleaned up output

• Nothing large, just made the output properly indented, etc.

2023.7.25 – Bug fix and Enhancements

• Fixed bug with reading table using a variable for the filename, but asking for the type from the extension.

• Add ability to save tables with a frequency of other than ever call.

2023.2.15 – Bugs fixes and documentation

• Restructured documentation and moved to new theme

• Fixed bug with access rows of tables with non-integer indexes as well as “current” index

• Added support for lists of tables in pulldowns in the GUI

2021.12.22 – Improved the handling of index columns, added formats.

• Improved the handling of the index column

• Added Save as

• Added Excel and JSON formats.

2021.10.14 – Updated for Python

• Now supporting Python 3.8 and 3.9

2021.2.12 (12 February 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 for better searchability.

2020.12.5 (5 December 2020)

• Internal: switching CI from TravisCI to GitHub Actions, and in the process moving documentation from ReadTheDocs to GitHub Pages where it is consolidated with the main SEAMM documentation.

• Updated to be compatible with the new command-line argument handling.

0.9 (15 April 2020)

• General bug fixing and code cleanup.

• Part of release of all modules.

0.7.0 (17 December 2019)

• General clean-up of code and output.

• Part of release of all modules.

0.3.0 (20 August 2019)

• First release on PyPI.