Wrangling

This module contains StructureWrangler, which handles input data structures and properties to fit to the cluster expansion. wrangling also provides some tools for preprocessing and calculating weights (e.g. by energy above hull or energy above composition) for the structures in tools.py and filtering by structure/property/energy data in select.py.

• Structure Wrangler
  • StructureWrangler
• Analysis tools
  • max_ewald_energy_indices()
  • unique_corr_vector_indices()
  • weights_energy_above_composition()
  • weights_energy_above_hull()
• Filtering
  • composition_select()
  • full_row_rank_select()
  • gaussian_select()