coflandscaper.CrystalSP

class coflandscaper.CrystalSP(basisset='SOLDEF2MSVP', functional='HSESOL3C', shrink='2 2 8', post_block=None)

CRYSTAL single-point input and output parser utilities.

Returns:

None.

Parameters:

• basisset (str)

• functional (str)

• shrink (str)

• post_block (str | None)

Methods

read	Extract converged energies from CRYSTAL .out files.
read_output	Extract CRYSTAL single-point energies for selected mode(s).

read(input_folder, output_csv_dir=None, output_filename_suffix='')

Extract converged energies from CRYSTAL .out files.

Parameters:

• input_folder (str) – Folder containing CRYSTAL output files.

• output_csv_dir (str | None) – Optional output folder for the CSV. Defaults to None (uses {cof_name}/3_{cof_name}_landscape).

• output_filename_suffix (str) – Optional suffix appended to the default CSV filename stem (before .csv), e.g. “_dft”. Defaults to “”.

Returns:

Path to the energies CSV.

Return type:

Path

read_output(cof_name, mode, output_base_folder=None, input_base_folder=None)

Extract CRYSTAL single-point energies for selected mode(s).

Parameters:

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

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

• output_base_folder (str | None) – Optional output folder for CSVs. Defaults to None (uses {cof_name}/3_{cof_name}_landscape). Default filenames include a _dft suffix.

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

Returns:

List of CSV paths written.

Return type:

list[Path]