====================
SEAMM Loop Plug-in
====================
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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`_)
.. _`table plug-in`: https://molssi-seamm.github.io/table_step/index.html
Acknowledgements
----------------
This package was created with Cookiecutter_ and the `molssi-seamm/cookiecutter-seamm-plugin`_ project template.
.. _Cookiecutter: https://github.com/audreyr/cookiecutter
.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin
Developed by the Molecular Sciences Software Institute (MolSSI_),
which receives funding from the `National Science Foundation`_ under
award OAC-1547580 and CHE-2136142.
.. _MolSSI: https://www.molssi.org
.. _`National Science Foundation`: https://www.nsf.gov
=======
History
=======
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 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.
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