v1.1.0
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
- Version 1.1 by @nedtaylor in #49
Full Changelog: v1.0.1...v1.1.0