py-chargemol

Copyright (c) 2025 by Thomas A. Manz. Rights reserved.
Python port copyright (c) 2026 Louie Slocombe.

The density-analysis implementation and bundled atomic reference data also
retain Chargemol 3.5's terms, reproduced separately in LICENSE-CHARGEMOL.

py-chargemol is a Python reimplementation of the QDR program (version April 9,
2025) by Thomas A. Manz, which computes quadrupole-dipole resorbed (QDR) atomic
charges. As a derived work of that program, it is distributed under exactly the
same terms as the QDR program, reproduced below from section 5 of the original
April 9, 2025 QDR user guide.

Software license:

This software is distributed under the license described below. You are not
licensed to use or modify this software unless you agree to all of the licensing
terms below:

1. Derived Works and Integrity of The Author's Source Code: Derived works must be
   distributed under exactly the same terms as this license. The source code is
   restricted from being distributed in modified form; however, this license
   allows the distribution of "patch files" with the source code for the purpose
   of modifying the program at build time.

2. Free Redistribution: The license does not restrict any party from selling or
   giving away the software as a component of an aggregate software distribution
   containing programs from several different sources. The license does not
   require a royalty or other fee for such a sale. This license does not restrict
   other software that may be distributed along with the licensed software.

3. Source Code: The program includes source code, and allows distribution in
   source code as well as compiled form. (Deliberately obfuscated source code and
   intermediate forms such as the output of a preprocessor or translator are not
   allowed.)

4. Distribution of License: The rights attached to the program apply to all to
   whom the program is redistributed without the need for execution of an
   additional license by those parties.

5. Scientific publications that use computational results of the program are
   required to properly cite the original research papers describing the methods
   used in the program, according to best scientific practice.
