coflandscaper.AnalyzeStacking

class coflandscaper.AnalyzeStacking

Methods

analyze	Compute ILD/ILS metrics and write an analysis CSV.
run	Backward-compatible alias for analyze().

analyze(cof_name, mode='both', input_base=None, output_base=None, dft=False, print_values=True)

Compute ILD/ILS metrics and write an analysis CSV.

Parameters:

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

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

• input_base (str | Path | None) – Optional base folder containing per-mode subfolders. Defaults to None (uses {cof_name}/4_{cof_name}_optimization).

• output_base (str | Path | None) – Optional folder for the output CSV. Defaults to None (uses {cof_name}/5_{cof_name}_analysis).

• dft (bool) – If True, analyze dft_{mode} subfolders and write final_structures_dft.csv. Defaults to False.

• print_values (bool) – If True, print ILD/ILS values to stdout. Defaults to True.

Return type:

None

Notes

• dft=False reads from {input_base}/{serr|incl} and writes

  final_structures.csv.

• dft=True reads from {input_base}/dft_{serr|incl} and writes

  final_structures_dft.csv.

run(cof_name, mode='both', input_base=None, output_base=None, dft=False, print_values=True)

Backward-compatible alias for analyze().

Parameters:

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

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

• input_base (str | Path | None) – Optional base folder containing per-mode subfolders. Defaults to None.

• output_base (str | Path | None) – Optional output folder for analysis CSV files. Defaults to None.

• dft (bool) – If True, analyze DFT-mode folders. Defaults to False.

• print_values (bool) – If True, print ILD/ILS values. Defaults to True.

Return type:

None