Metadata-Version: 2.4
Name: dimer_builder_step
Version: 2026.6.30
Summary: A SEAMM plug-in for Dimer Builder
Home-page: https://github.com/molssi-seamm/dimer_builder_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 :: 3.8
Classifier: Programming Language :: Python :: 3.9
Description-Content-Type: text/x-rst
License-File: LICENSE
License-File: AUTHORS.rst
Requires-Dist: seamm
Requires-Dist: seamm-util
Requires-Dist: seamm-widgets
Requires-Dist: molsystem
Requires-Dist: mendeleev
Requires-Dist: numpy
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: summary

===========================
SEAMM Dimer Builder Plug-in
===========================

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   :target: https://github.com/molssi-seamm/dimer_builder_step/pulls
   :alt: GitHub pull requests

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   :target: https://github.com/molssi-seamm/dimer_builder_step/actions
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   :target: https://codecov.io/gh/molssi-seamm/dimer_builder_step
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   :target: https://github.com/molssi-seamm/dimer_builder_step/security/code-scanning
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   :target: https://molssi-seamm.github.io/dimer_builder_step/index.html
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   :target: https://pypi.python.org/pypi/dimer_builder_step
   :alt: PyPi VERSION

A SEAMM plug-in for Dimer Builder

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

2026.6.30 -- Initial release
    * Generates sets of dimer (molecule-pair) configurations across a range of
      separations and relative orientations, for building interaction-energy data
      sets and training sets for machine-learned force fields.
    * Two ways to provide the input structures:

        - two sets of monomer conformers, which are assembled into dimers at
          random relative orientations; or
        - prepared complexes, each scanned along the axis between a "fixed" and a
          "movable" group (taken from subsets if present, otherwise the last
          molecule is movable and the rest are fixed).
    * For each orientation, scans the center-to-center separation from just inside
      the van der Waals contact distance out to a chosen maximum, with geometric
      (default), linear, or explicit spacing.
    * Records the scan geometry on every configuration as properties -- separation,
      gap beyond contact, the approach-direction angles, and the movable group's
      orientation angles -- and marks the two molecules as "fixed" and "movable"
      subsets, so the pieces are easy to find downstream.
    * Stores all the generated structures as conformers of a new system, named by
      orientation and point (1/1, 1/2, ...) by default.
