v0.3.0

Major updates to speed of GRID computation and EMD distance calculations, particularly incorporating Numba optimisations of EMD calculation. This reduces the calculation time significantly. For example, a 12k x 12k EMD matrix (based on 100 GRID shells) previously took ca. 30 days, but is now reduced to 30 minutes on a 6-core desktop machine.

There have also been improvements to the overall code structure - please see the CHANGELOG and commit history for more details.

v0.2.0

Version 0.2.0 of gridrdf for comparing GRID representations of structures. Changes include:

• More consistent data structures across different functions
• Example script to demonstrate intended usage
• Updated documentation
• More logical file structure

See changelog and commit history for more details.