cgexplore.atomistic.Crest

class cgexplore.atomistic.Crest(crest_path, xtb_path, gfn_method='2', output_dir=None, num_cores=4, charge=0, electronic_temperature=300, solvent_model='gbsa', solvent=None, solvent_grid='normal', num_unpaired_electrons=0, unlimited_memory=False, additional_commands=())

Bases: Optimizer

Run CREST conformer search algorithm.

TODO: Move into stko.

Methods

optimize

Optimise a solute-solvent pair.

Parameters:

• crest_path (Path)

• xtb_path (Path)

• gfn_method (str)

• output_dir (Path | str | None)

• num_cores (int)

• charge (int)

• electronic_temperature (float)

• solvent_model (str)

• solvent (str | None)

• solvent_grid (str)

• num_unpaired_electrons (int)

• unlimited_memory (bool)

• additional_commands (Sequence[str])

optimize(molecule)

Optimise a solute-solvent pair.

Parameters:

molecule (Molecule)

Return type:

Molecule