allomorph.init_struct.gen_bnp_cs

Generate hard core-shell BNP structures.

Attributes

logger

Functions

gen_hard_core_shell(shell_atoms, core_atoms, del_cutoff)	Generate a hard core-shell structure by combining shell and core atoms.
write_hard_core_shell([replace, vis, ele_dict])	Orchestrates the generation of hard core-shell BNPs.

Module Contents

allomorph.init_struct.gen_bnp_cs.logger

allomorph.init_struct.gen_bnp_cs.gen_hard_core_shell(shell_atoms, core_atoms, del_cutoff)

Generate a hard core-shell structure by combining shell and core atoms. Shell atoms overlapping with core atoms within del_cutoff are deleted.

allomorph.init_struct.gen_bnp_cs.write_hard_core_shell(replace=False, vis=False, ele_dict=None)

Orchestrates the generation of hard core-shell BNPs. Iterates through elements, sizes, and shapes.