ClayCode.builder

Builds clay models based on average target occupancies for a specified unit cell type.

ClayCode.builder will match a combination of differently substituted unit cells to fit the average target occupancies specified by the user.

Usage

Arguments for builder are:

• -f: System specifications YAML file (include .csv file path)
• -comp: Clay composition in CSV format (can also be given in system specifications YAML, see Pyrophyllite Tutorial)
• --manual_setup: (run builder in interactive mode)

Example:

ClayCode builder -f path/to/input_Clay.yaml