Metadata-Version: 2.4
Name: atomic_charges_step
Version: 2026.6.29
Summary: A SEAMM plug-in for computing atomic (partial) charges from a converged
Home-page: https://github.com/molssi-seamm/atomic_charges_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 :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Description-Content-Type: text/x-rst
License-File: LICENSE
License-File: AUTHORS.rst
Requires-Dist: numpy
Requires-Dist: seamm
Requires-Dist: molsystem
Requires-Dist: seamm-util
Requires-Dist: seamm-widgets
Requires-Dist: seamm-exec
Requires-Dist: tabulate
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 Atomic Charges Plug-in
============================

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A SEAMM plug-in for computing atomic (partial) charges from a converged electron
density.

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

Features
--------

This plug-in is a post-processing step: it runs after a quantum-chemistry step
(VASP, Gaussian, Psi4, ORCA, …) that has produced an electron density, reads that
density, and uses a real-space density-partitioning program to assign a partial
charge to each atom. The charges are written back into the configuration as a
labeled charge set (e.g. ``charges_DDEC6``) so several schemes can coexist on the
same structure.

Supported methods
-----------------

* **DDEC6** (via the Chargemol program) -- ESP-faithful, chemically transferable
  charges that work for molecular *and* periodic systems, including metals. The
  recommended general-purpose / force-field charge.
* **Bader / QTAIM** (via the Henkelman ``bader`` code) -- a rigorous topological
  partition of the density, the charge solid-state users expect.

Both consume a real-space density grid (or cube), so they apply equally to periodic
and molecular calculations. They need the *all-electron* density from the upstream
step (for VASP, ``CHGCAR`` plus ``AECCAR0``/``AECCAR2`` via ``LAECHG=.TRUE.``).

* Free software: BSD-3-Clause license
* Documentation: https://molssi-seamm.github.io/atomic_charges_step/index.html

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

Developed by the Molecular Sciences Software Institute (MolSSI_),
which receives funding from the `National Science Foundation`_ under
award CHE-2136142.

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


=======
History
=======

2026.6.29 -- Run Chargemol from a dedicated conda environment
    * The installer now creates a 'seamm-chargemol' conda environment containing
      Chargemol (for DDEC6), and the step runs Chargemol in that environment --
      no hand-built installation or PATH setup is needed. Run
      'atomic-charges-step-installer install' to set it up.
    * The reference atomic densities are found automatically inside the
      seamm-chargemol environment; the 'DDEC reference densities' setting is now
      needed only to point at a different copy.

2026.6.28 -- Citations, charge normalization, and GUI fixes
    * The DDEC6 (Manz & Limas) and Bader (Henkelman) methodology papers are now
      cited for the charge method that is run.
    * The charges are normalized to the known net charge of the system with a
      small, reported uniform shift; this can be turned off.
    * Accepts an analytic wavefunction (.wfx) from a preceding ORCA step, in
      addition to Gaussian, for molecular DDEC6.
    * Fixed: the Results tab in the GUI was empty and selected results were not
      saved. The atomic charges, net charge, residual, and method are now listed
      and stored.
    * The charge method now offers Bader only when a density grid is available
      (a periodic/VASP density or explicit files); molecular densities offer
      DDEC6. Bader reports a clear message that it awaits periodic support.

2026.6.27 -- Initial release of the Atomic Charges step
    * Computes DDEC6 atomic charges (via Chargemol) from a molecular Gaussian
      wavefunction (.wfx), storing them as a labeled charge set on the structure.
