coflandscaper.Crystal

class coflandscaper.Crystal(post_block)[source]

Base class for converting CIF structures into CRYSTAL .d12 inputs.

Returns:

None.

Parameters:

post_block (str)

Methods

generate_input

Convert CIFs for selected stacking modes into CRYSTAL .d12 inputs.

run

Convert all CIF files in a folder to .d12.
generate_input(cof_name, mode, input_base_folder=None, output_base_folder=None)[source]

Convert CIFs for selected stacking modes into CRYSTAL .d12 inputs.

Parameters:

  • cof_name (str) – COF name used for folder naming.

  • mode (str) – Mode selector. Allowed values are “incl”, “serr”, or “both”.

  • input_base_folder (str | None) – Optional base folder containing mode subfolders. Defaults to None (uses {cof_name}/2_{cof_name}_matrix).

  • output_base_folder (str | None) – Optional base folder for outputs. Defaults to None (uses {cof_name}/2_{cof_name}_matrix).

Return type:

None

Notes

Outputs are written to dft_{serr|incl} subfolders.

run(input_folder, output_folder=None)[source]

Convert all CIF files in a folder to .d12.

Parameters:

  • input_folder (str) – Folder containing .cif files.

  • output_folder (str | None) – Optional output folder for .d12 files. Defaults to None (writes under input_folder).

Return type:

None