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v1.1.0

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@nedtaylor nedtaylor released this 13 Jun 16:52
· 12 commits to main since this release

Added

  • Added to smooth cutoffs to fingerprints and evaluator
  • Added AGOX examples
  • Added procedure to remove atoms near the interface
  • Added ARTEMIS compatibility documentation
  • Added AGOX compatibility documentation
  • Added handling of alphanumeric string for stoichiometry
  • Added convergence metrics, logs, and check method (and associated documentation)
  • Added method to return descriptor as a list of lists
  • Added graphene grain boundary example
  • Added random seed initialiser method
  • Added developer option to disable 3- and 4-body
  • Added probability density return method
  • Added optional arguments to generator object init, making it easier to instantiate a new generator object
  • Added visualisation examples and documentation

Changed

  • Improved error handling
  • Converted ASE to dependency
  • Updated README
  • Improved handling of more descriptive method names in generate() and other Python methods
  • Improved placement method neighbour minimum cutoff handling

Fixed

  • Fixed MACE model reference in examples
  • Fixed exit code handling
  • Fixed host handling to operate better with ASE
  • Fixed get_host() method
  • Fixed issue with element not in dataset

What's Changed

Full Changelog: v1.0.1...v1.1.0