Skip to main content

A SEAMM plug-in which provides loops in flowcharts.

Project description

SEAMM Loop Plug-in

GitHub pull requests Build Status Code Coverage Code Quality Documentation Status PyPi VERSION

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.


  • 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)


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.


2023.11.9 – Bugfix: “For” loops could crash
  • For loops could crash writing to write final_structure.mmcif before the directory had been made.

2023.10.30 – Improved consistency of printing loop information

2023.4.24 – Better support for rerunning/restarting jobs
  • Remove ‘iteration.out’ if it already exists.

2023.2.15 – Starting to add loops over structures in the database

  • Reorganized the documentation and changed to the standard MolSSI theme.

2022.1.16 – Improved error handling

  • Wrote the traceback for any errors caught to item_nnn/stderr.out to aid debugging.

2021.12.21 – Cleaned up the printing

2021.12.12 – Error handling and querying for loops over tables

  • Errors in the body of the loop are caught and can be ignored or handled in different ways at the direction of the user.

  • When looping over rows in a table, a query can be used to select the rows to operate on.

2021.10.13 – updated to Python 3.8 and 3.9

2021.6.3 – updated for internal changes in argument parsing

2021.2.11 (11 February 2021)

  • Updated the README file to give a better description.

  • Updated the short description in 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.

Project details

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

loop_step-2023.11.9.tar.gz (286.9 kB view hashes)

Uploaded source

Built Distribution

loop_step-2023.11.9-py2.py3-none-any.whl (16.1 kB view hashes)

Uploaded py2 py3

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page