tqchem.ttconf.crest_wrapper

Functions

launch_crest(→ tuple[list[ase.Atoms], numpy.ndarray])	Runs a CREST optimization for a given ensemble of conformers.
extract_energy_from_comment(comment)	From the comment of the xyz file reads the conformer energy value
read_crest_ensemble_xyz(→ tuple[list[ase.Atoms], ...)	Reads an xyz file with conformer structures and energies as written by CREST

Module Contents

tqchem.ttconf.crest_wrapper.launch_crest(input_structures: list[ase.Atoms], method: str = 'GFN2-xTB', threads: int = 4, optlevel: str = 'normal', charge: int = 0, solvent: str = None) → tuple[list[ase.Atoms], numpy.ndarray]

Runs a CREST optimization for a given ensemble of conformers.

Returns the ensemble and the energies after optimization.

tqchem.ttconf.crest_wrapper.extract_energy_from_comment(comment)

From the comment of the xyz file reads the conformer energy value

Note: Only extracts the first float and only if it is surrounded

by whitespace or nothing (see split)

tqchem.ttconf.crest_wrapper.read_crest_ensemble_xyz(file_: pathlib.Path) → tuple[list[ase.Atoms], numpy.ndarray]

Reads an xyz file with conformer structures and energies as written by CREST