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feat: merge_these_atom_params#469

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atillack merged 3 commits into
developfrom
merge_these_atom_params
Jun 26, 2026
Merged

feat: merge_these_atom_params#469
atillack merged 3 commits into
developfrom
merge_these_atom_params

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@diogomart

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Description

Argument to pass parameter keys to merge the corresponding value to the parent atom, when the atoms (hydrogens) are merged. Partial charges are merged by default (the hydrogen charge is added to the parent atom). This allows the user to define additional parameters to be summed to the parent atom.

Type of change

  • Bug fix (non-breaking change which fixes an issue)
  • New feature (non-breaking change which adds functionality)
  • Breaking change (fix or feature that would cause existing functionality to not work as expected)
  • Documentation update
  • Other (please describe):

Checklist:

Please go through the following checklist before submitting the PR:

  • Written a description of the feature or bug fix above.
  • Ran pytest locally and all tests have passed.
  • If applicable, documentation was updated with new feature.
  • Docstring included for any new classes/functions/methods, or for significantly modifed existing functions.
  • (Optional) new test added to account for new feature.

@diogomart
diogomart requested a review from atillack May 22, 2026 21:51

@atillack atillack left a comment

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@diogomart Works well, merging :-)

@atillack
atillack merged commit 5f995cb into develop Jun 26, 2026
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2 participants