coflandscaper.CrystalOpt

class coflandscaper.CrystalOpt(basisset='SOLDEF2MSVP', functional='HSESOL3C', shrink='2 2 8', maxtradius='0.5', post_block=None)[source]

CRYSTAL geometry-optimization input/output utilities.

Returns:

None.

Parameters:

  • basisset (str)

  • functional (str)

  • shrink (str)

  • maxtradius (str)

  • post_block (str | None)

Methods

extract_cif

Extract optimized CIFs from CRYSTAL outputs for selected mode(s).

extract_structures

Extract the final optimized structures to CIF files.

generate_input

Generate CRYSTAL geometry-optimization inputs for selected mode(s).

read

Extract converged energies from CRYSTAL .out files.

read_output

Extract optimization energies for selected mode(s) into one CSV.
extract_cif(cof_name, mode, output_base_folder=None, input_base_folder=None)[source]

Extract optimized CIFs from CRYSTAL outputs 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 base folder for CIF outputs. Defaults to None (uses {cof_name}/4_{cof_name}_optimization). CIFs are written to dft_{mode} subfolders under this base.

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

Return type:

list[Path]

Notes

Defaults for both input and output bases are {cof_name}/4_{cof_name}_optimization.

Returns:

List of CIF paths written.

Parameters:

  • cof_name (str)

  • mode (str)

  • output_base_folder (str | None)

  • input_base_folder (str | None)

Return type:

list[Path]

extract_structures(input_folder, output_folder=None)[source]

Extract the final optimized structures to CIF files.

Parameters:

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

  • output_folder (str | None) – Optional output folder for CIFs. Defaults to None (writes next to parsed output files).

Returns:

List of CIF paths written.

Return type:

list[Path]

generate_input(cof_name, mode, input_base_folder=None, output_base_folder=None)[source]

Generate CRYSTAL geometry-optimization inputs 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”.

  • input_base_folder (str | None) – Optional base folder containing per-mode input subfolders. Defaults to None (uses {cof_name}/3_{cof_name}_landscape/selection).

  • output_base_folder (str | None) – Optional base folder for outputs (relative to cof_name). Outputs are written to dft_{mode} subfolders under this base. Defaults to None (uses {cof_name}/4_{cof_name}_optimization).

Return type:

None

read(input_folder, output_csv_dir=None)[source]

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}/4_{cof_name}_optimization).

Returns:

Path to the energies CSV.

Return type:

Path

read_output(cof_name, mode, output_base_folder=None, input_base_folder=None)[source]

Extract optimization energies for selected mode(s) into one CSV.

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 the CSVs. Defaults to None (uses {cof_name}/4_{cof_name}_optimization).

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

Returns:

List containing the combined CSV path.

Return type:

list[Path]

Notes

Output file name is {cof_name}_opt_energies_per_layer_dft.csv. Serrated energies are reported per layer (E/2).