v1.1.1

Added

• More unit tests
• More AGOX documentation

Changed

• Improved handling of bounds
• Improved descriptor file read and write

Fixed

• Typo in example

What's Changed

• v1.1.1 Improve AGOX compatibility by @nedtaylor in #50

Full Changelog: v1.1.0...v1.1.1

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

v1.0.1

Added

• Added parallelisation of viability grid creation and updating
• Added example data

Changed

• Improved documentation
• Improved error and warning printing
• Improve void finder method
• Improve handling of minimum placement method
• Converted point evaluation to pure procedures

Fixed

• Fixed reference to self in function call arguments
• Fixed unit test element maps
• Fixed handling of placement methods
• Fixed ScS2 parity plot

What's Changed

• Fix reference to self in function call arguments by @alexanderholman in #39
• Update documentation and parallelise viability by @nedtaylor in #41

New Contributors

• @alexanderholman made their first contribution in #39

Full Changelog: v1.0.0...v1.0.1

v1.0.0

Added

• Added tutorials in documentation
• Added example outputs
• Added exit code to .generate()
• Added Atoms list output to .generate()
• Added CONTRIBUTING guideline

Changed

• Fixed examples
• Improved void efficiency
• Changed atom ignore index ordering

Fixed

• Fixed examples
• Fixed 4-body first index

What's Changed

• Version 1.0 release by @nedtaylor in #38

Full Changelog: v0.5.2...v1.0.0

v0.5.2

Added

• More examples
• Benchmarks

Changed

• Improved examples

Fixed

• Consideration of image repeat atoms
• Fortran executable database reading

What's Changed

• Development by @nedtaylor in #32

Full Changelog: v0.5.1...v0.5.2

v0.5.1

Added

• CMake project version number

Changed

• Improved ReadTheDocs documentation regarding Modules

Fixed

• Fixed errors in ReadTheDocs documentation
• Converted references of nedtaylor/ to ExeQuantCode/

Full Changelog: v0.5.0...v0.5.1

v0.5.0

Added

• ReadTheDocs documentation
• Bounding box for atom placement
• Settings printer and reader
• Evaluator function for provided structure
• Python unit tests

Changed

• Distribution function print formatting
• Consistent error and warning printing
• Consistent example format
• Consistent linting

Fixed

• Viability updater
• Element maps

What's Changed

• 18 consistent linting by @nedtaylor in #23
• Development by @nedtaylor in #24
• Development by @nedtaylor in #31

Full Changelog: v0.4.0...v0.5.0

v0.4.0

Added

• Random placement method
• Growth placement method
• Improve comments and documentation

Changed

• Standardise module names
• Split modules to independent parts
• Rename real12 to real32
• Rename gvector to distribs (distributions)

Fixed

• Species pair indexing different between host and gDFs
• Fix higher levels of optimisation above -O0 breaking test_evaluator
• Fix broken tests with certain compilers and operating systems

What's Changed

• 9 precalculate viability by @nedtaylor in #10
• Development by @nedtaylor in #11
• Fix formation energy by @nedtaylor in #12
• 16 add additional placement methods by @nedtaylor in #21
• 15 optimisation methods above o0 break accuracy of evaluator unit test by @nedtaylor in #17
• Visualisation by @nedtaylor in #20
• Improvements from review by @nedtaylor in #22

Full Changelog: v0.3.0...v0.4.0

v0.3.0

What's Changed

• Fix viability by @nedtaylor in #7
• Library by @nedtaylor in #8

Full Changelog: v0.2.0-alpha...v0.3.0

v0.2.0-alpha

Working Python and Fortran library.

Bond contributions and point evaluation not working.