loop-step 2022.1.16

A SEAMM plug-in which provides loops in flowcharts.

SEAMM Loop Plug-in

A SEAMM plug-in which provides loops in flowcharts.

This plug-in provides looping control structures for flowcharts, like a for loop in a programming language.

• Free software: BSD license

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

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

Features

• Simple for i = # to # by # loops

• Foreach loop over elements in a list

• For row loop over rows in a table (see the table plug-in)

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

2021.2.11 (11 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.

2021.2.4 (4 February 2021)

• Updated for compatibility with the new system classes in MolSystem 2021.2.2 release.

2020.12.4 (4 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.

2020.11.2 (2 November 2020)

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

2020.10.1 (1 October 2020)

• Bugfix: fixed a blocking bug in handling of periodic system.

2020.9.25.1 (25 September 2020)

• Internal: added a missed installation requirement.

2020.9.25 (25 September 2020)

• Updated to be compatible with the new system classes in MolSystem.

2020.8.3 (3 August 2020)

• Bugfix: corrected problem that caused nested loops to fail sometimes.

2020.7.0 (23 July 2020)

• Write the structure out at the end of each iteration so that it can be viewed in the dashboard.

0.9 (15 April 2020)

• Support for plots in the dashboard.

0.7.0 (17 December 2019)

• General clean-up of code and output.

0.6 (8 September 2019)

• Cleaned up description.

• Internal: preparing for using PyUp to check dependencies.

0.2.0 (2019-07-29)

• First release on PyPI.

0.1.0 (2019-01-13)

• First version created in GitHub.