malramsay64 / crystal-packing

Optimise packing and crystal structures using Monte Carlo techniques

malramsay64/crystal-packing Issues

RUSTSEC-2020-0056: stdweb is unmaintained
Updated 3 years ago
Create release on Zenodo allowing citation of work
Closed 4 years ago
Run tests with Cargo miri
Updated 4 years ago
Randomise orientations on initialisation
Updated 4 years ago
Reduce space of optimisation
Updated 4 years ago
Calculate energy to a distance cutoff
Closed 5 years ago2
Images of cells are showing off the screen
Closed 5 years ago1
Use a proper calculation of energy
Closed 5 years ago1
Only show a single periodic unit cell
Closed 5 years ago1
Create test for cli
Updated 5 years ago
Deploy using conda for compatibility to other projects
Closed 5 years ago1
Investigate methods of making the code safer
Closed 5 years ago1
Handle fixed position and orientation
Updated 5 years ago2
Use Shunting-yard algorithm for generating transforms
Updated 5 years ago
Create README file
Updated 5 years ago
Enforce Periodic and Cartesian Coordinates
Updated 5 years ago
Support non-general wyckoff sites
Updated 5 years ago
Minimise configurations before starting long MC
Closed 5 years ago1
Have a good method for scaling scores or acceptance
Closed 5 years ago1
Option to start from previous configuration
Closed 5 years ago1
Use Serialise for outputting useful configuration
Closed 5 years ago1
Ensure state is returned
Closed 5 years ago1
Use matrix definition of transform
Closed 5 years ago1
Visualisation show intersections not being calculated correctly
Closed 5 years ago1
Performance regression for Shape Instance creation
Closed 5 years ago1
Deterministic Simulations
Closed 5 years ago
Return iterators rather than vectors
Closed 5 years ago1
Document unsafe block
Closed 5 years ago
Favour simpler unit cells
Updated 5 years ago