Metadata-Version: 2.4
Name: set_cell_step
Version: 2026.10.17
Summary: A SEAMM plug-in for Set Cell
Home-page: https://github.com/molssi-seamm/set_cell_step
Author: Paul Saxe
Author-email: psaxe@molssi.org
License: BSD-3-Clause
Keywords: SEAMM,SEAMMplugin,flowchart
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Platform: Windows
Classifier: Environment :: Plugins
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.12
Requires-Python: >=3.12
Description-Content-Type: text/x-rst
License-File: LICENSE
License-File: AUTHORS.rst
Requires-Dist: molsystem
Requires-Dist: numpy
Requires-Dist: seamm>=2026.10.17
Requires-Dist: seamm-md-analysis>=2026.10.17.4
Requires-Dist: seamm-util
Requires-Dist: seamm-widgets
Dynamic: author
Dynamic: author-email
Dynamic: classifier
Dynamic: description
Dynamic: description-content-type
Dynamic: home-page
Dynamic: keywords
Dynamic: license
Dynamic: license-file
Dynamic: platform
Dynamic: requires-dist
Dynamic: requires-python
Dynamic: summary

======================
SEAMM Set Cell Plug-in
======================

.. image:: https://img.shields.io/github/issues-pr-raw/molssi-seamm/set_cell_step
   :target: https://github.com/molssi-seamm/set_cell_step/pulls
   :alt: GitHub pull requests

.. image:: https://github.com/molssi-seamm/set_cell_step/workflows/CI/badge.svg
   :target: https://github.com/molssi-seamm/set_cell_step/actions
   :alt: Build Status

.. image:: https://codecov.io/gh/molssi-seamm/set_cell_step/branch/master/graph/badge.svg
   :target: https://codecov.io/gh/molssi-seamm/set_cell_step
   :alt: Code Coverage

.. image:: https://github.com/molssi-seamm/set_cell_step/workflows/CodeQL/badge.svg
   :target: https://github.com/molssi-seamm/set_cell_step/security/code-scanning
   :alt: Code Quality

.. image:: https://github.com/molssi-seamm/set_cell_step/workflows/Release/badge.svg
   :target: https://molssi-seamm.github.io/set_cell_step/index.html
   :alt: Documentation Status

.. image:: https://img.shields.io/pypi/v/set_cell_step.svg
   :target: https://pypi.python.org/pypi/set_cell_step
   :alt: PyPi VERSION

A SEAMM plug-in for Set Cell

* Free software: BSD-3-Clause
* Documentation: https://molssi-seamm.github.io/set_cell_step/index.html
* Code: https://github.com/molssi-seamm/set_cell_step

Features
--------

* Please edit this section!

Acknowledgements
----------------

This package was created with the `molssi-seamm/cookiecutter-seamm-plugin`_ tool, which
is based on the excellent Cookiecutter_.

.. _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 CHE-2136142.

.. _MolSSI: https://molssi.org
.. _`National Science Foundation`: https://www.nsf.gov


=======
History
=======
2026.10.17 -- Set the cell to the mean volume of an NPT run, moving molecules rigidly
    * A new way to set the cell: the mean volume of the last NPT run earlier in the
      flowchart, over its equilibrated part -- the usual preparation of
      constant-volume runs of a liquid at its equilibrium density. Setting a density
      or a volume, including from a variable, works as before.
    * A new option, how the contents follow the cell: the molecules moved rigidly with
      their centers, so their bonds are unchanged, or the atoms scaled with the cell.
      By default the molecules for a system of separate molecules and the atoms for a
      solid or an extended network. Before, the atoms were scaled, which stretched the
      bonds of every molecule; a rigid water model could then fail in its first step.
    * Bugfix: "uniform contraction/expansion" with a percentage (the default, "1%")
      failed.
    * The volume, density and cell parameters are results, for variables and tables.
    * Internal: the package, its tests, documentation and CI are brought up to date
      (Python 3.12, current SEAMM).


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.

2021.2.4 (4 February 2021)
--------------------------

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

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.


2020.11.13 (13 November 2020)
-----------------------------

* First release on PyPI.
