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batch generation of random unique structures#8

Merged
bjmorgan merged 2 commits intomainfrom
dev
Nov 28, 2025
Merged

batch generation of random unique structures#8
bjmorgan merged 2 commits intomainfrom
dev

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Adds support for batch generation of random unique structures, allowing users to generate structures across multiple runs without duplicates.

New Features

  • exclude parameter for ConfigurationSpace.random_unique_configurations() to exclude previously generated configurations
  • exclude_file and output_file parameters for random_unique_structure_substitutions() to support batch generation workflows
  • Configuration.to_dict() and Configuration.from_dict() methods for serialisation
  • save_configurations() and load_configurations() utility functions for JSON file I/O

Documentation

  • Updated random_sampling.ipynb with batch generation workflow example

@bjmorgan bjmorgan merged commit 738f21a into main Nov 28, 2025
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