raffle - 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 https://github.com/ExeQuantCode/RAFFLE/pull/39
• Update documentation and parallelise viability by @nedtaylor in https://github.com/ExeQuantCode/RAFFLE/pull/41

New Contributors

• @alexanderholman made their first contribution in https://github.com/ExeQuantCode/RAFFLE/pull/39

Full Changelog: https://github.com/ExeQuantCode/RAFFLE/compare/v1.0.0...v1.0.1

- Fortran
Published by nedtaylor 11 months ago

raffle - 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 https://github.com/ExeQuantCode/RAFFLE/pull/38

Full Changelog: https://github.com/ExeQuantCode/RAFFLE/compare/v0.5.2...v1.0.0

- Fortran
Published by nedtaylor 12 months ago

raffle - 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 https://github.com/ExeQuantCode/RAFFLE/pull/32

Full Changelog: https://github.com/ExeQuantCode/RAFFLE/compare/v0.5.1...v0.5.2

- Fortran
Published by nedtaylor about 1 year ago

raffle - 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: https://github.com/ExeQuantCode/RAFFLE/compare/v0.5.0...v0.5.1

- Fortran
Published by nedtaylor about 1 year ago

raffle - 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 https://github.com/ExeQuantCode/RAFFLE/pull/23
• Development by @nedtaylor in https://github.com/ExeQuantCode/RAFFLE/pull/24
• Development by @nedtaylor in https://github.com/ExeQuantCode/RAFFLE/pull/31

Full Changelog: https://github.com/ExeQuantCode/RAFFLE/compare/v0.4.0...v0.5.0

- Fortran
Published by nedtaylor about 1 year ago

raffle - 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 https://github.com/nedtaylor/RAFFLE/pull/10
• Development by @nedtaylor in https://github.com/nedtaylor/RAFFLE/pull/11
• Fix formation energy by @nedtaylor in https://github.com/nedtaylor/RAFFLE/pull/12
• 16 add additional placement methods by @nedtaylor in https://github.com/nedtaylor/RAFFLE/pull/21
• 15 optimisation methods above o0 break accuracy of evaluator unit test by @nedtaylor in https://github.com/nedtaylor/RAFFLE/pull/17
• Visualisation by @nedtaylor in https://github.com/nedtaylor/RAFFLE/pull/20
• Improvements from review by @nedtaylor in https://github.com/nedtaylor/RAFFLE/pull/22

Full Changelog: https://github.com/nedtaylor/RAFFLE/compare/v0.3.0...v0.4.0

- Fortran
Published by nedtaylor over 1 year ago

raffle - v0.3.0

What's Changed

• Fix viability by @nedtaylor in https://github.com/nedtaylor/RAFFLE/pull/7
• Library by @nedtaylor in https://github.com/nedtaylor/RAFFLE/pull/8

Full Changelog: https://github.com/nedtaylor/RAFFLE/compare/v0.2.0-alpha...v0.3.0

- Fortran
Published by nedtaylor over 1 year ago

raffle - v0.2.0-alpha

Working Python and Fortran library.

Bond contributions and point evaluation not working.

- Fortran
Published by nedtaylor over 1 year ago