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feat: exclude parameters in UniqAtomParams#460

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atillack merged 1 commit intoforlilab:developfrom
diogomart:consolidate_gasteiger_into_ad4sol_par
Mar 31, 2026
Merged

feat: exclude parameters in UniqAtomParams#460
atillack merged 1 commit intoforlilab:developfrom
diogomart:consolidate_gasteiger_into_ad4sol_par

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@diogomart
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Add option to exclude parameters when adding to UniqAtomParams. The resulting set of unique parameters will not consider the excluded parameters. Option is named remove_params and is available in the add_molsetup method.

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.

Additional Information

@diogomart diogomart requested a review from atillack March 31, 2026 15:29
@atillack atillack merged commit 09e3e4d into forlilab:develop Mar 31, 2026
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2 participants