tqchem.ttconf.crest_wrapper
===========================

.. py:module:: tqchem.ttconf.crest_wrapper


Functions
---------

.. autoapisummary::

   tqchem.ttconf.crest_wrapper.launch_crest
   tqchem.ttconf.crest_wrapper.extract_energy_from_comment
   tqchem.ttconf.crest_wrapper.read_crest_ensemble_xyz


Module Contents
---------------

.. py:function:: 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.


.. py:function:: 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)


.. py:function:: 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