Metadata-Version: 2.4
Name: mbe_step
Version: 2026.10.4
Summary: A SEAMM plug-in for many-body expansion (MBE) corrections of periodic cells and clusters
Home-page: https://github.com/molssi-seamm/mbe_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: molsystem>=2026.9.20
Requires-Dist: model-chemistry-step>=2026.10.3
Requires-Dist: numpy
Requires-Dist: seamm>=2026.10.3
Requires-Dist: seamm-exec>=2026.10.3.2
Requires-Dist: seamm-bsse>=2026.8.7.1
Requires-Dist: seamm-mbe>=2026.10.3.1
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: summary

=================
SEAMM MBE Plug-in
=================

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

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

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   :target: https://github.com/molssi-seamm/mbe_step/security/code-scanning
   :alt: Code Quality

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

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

A SEAMM plug-in for many-body expansion (MBE) corrections of periodic cells and clusters

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

2026.10.4 -- Requires seamm-exec 2026.10.3.2 for running on a cluster
    * Requires seamm-exec 2026.10.3.2: each bundle of calculations sent to a cluster's
      queue now runs on one node, a calculation runs inside the job itself only when it
      fits there, and bundles get a time limit from their calculations' estimated cost.
      Before, a VASP or ORCA calculation could be spread over several nodes and fail, or
      be cut off by the queue's default time limit.
    * Checked end to end on TinkerCliffs: the 64-water pilot frame reproduces the
      prototype's labels (energy to 0.001 meV, forces to 0.2 meV/Å RMS, pressures to
      about 1 atm).

2026.10.3 -- Initial release: many-body expansion (MBE) corrections
    * A step that estimates high-level energies, forces and, for periodic cells, the
      stress of a cell or a large cluster: a low-level calculation of the whole system
      plus [high - low] corrections computed on monomers, pairs and triples of
      molecules, using the seamm_mbe library.
    * The levels are model chemistries: the high level, a molecular low level, and
      optionally a periodic low level (e.g. VASP) for the fragments of periodic cells,
      run as batches of calculations through seamm_exec.
    * Pair and triple cutoffs, a rule for which triples to include, and a check that
      the cell is large enough for the chosen cutoffs.
    * For a periodic low level, the fragments are placed on the cell's FFT grid so that
      the grid errors cancel between the cell and its fragments.
    * Optional pairwise counterpoise correction of the basis-set superposition error.
    * Optional energy offsets per molecule type, and the results stored as properties
      and written to an extended XYZ file for training machine-learned force fields.
