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@nedtaylor nedtaylor commented May 9, 2025

Added

  • convergence criterion for update() procedure
  • graphene grain boundary example, comparable to that found in https://doi.org/10.1103/PhysRevB.90.035424 (but searching over only one stoichiometry, which is the best one identified in the paper).

Fixed

  • method_ratio allowed keys void typo
  • elements provided to set_element_energies was not adding them to the generator unless the element also appeared in the database

@nedtaylor nedtaylor self-assigned this May 9, 2025
@nedtaylor nedtaylor added bug Something isn't working documentation Improvements or additions to documentation enhancement New feature or request labels May 9, 2025
@nedtaylor nedtaylor merged commit 1662765 into development May 10, 2025
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@nedtaylor nedtaylor deleted the descriptor-convergence branch May 10, 2025 07:44
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