tqchem.__main__
===============

.. py:module:: tqchem.__main__


Functions
---------

.. autoapisummary::

   tqchem.__main__.parse_commandline
   tqchem.__main__.generation_parser
   tqchem.__main__.ttconf_parser
   tqchem.__main__.smiles_to_filename
   tqchem.__main__.molecular_systems
   tqchem.__main__.conformer_optimizer
   tqchem.__main__.write_results
   tqchem.__main__.run_conformer_search
   tqchem.__main__.generate_conformers
   tqchem.__main__.main


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

.. py:function:: parse_commandline(provided_arguments: list[str] = None) -> argparse.Namespace

   Parse arguments and provide program description

   :param provided_arguments: If no arguments are provided sys.argv is used. Used for testing.
   :type provided_arguments: list[str], default=None


.. py:function:: generation_parser(subparsers) -> None

.. py:function:: ttconf_parser(subparsers) -> None

.. py:function:: smiles_to_filename(smiles: str) -> str

   Replace smile string characters with - or _


.. py:function:: molecular_systems(arguments: argparse.Namespace) -> list[tqchem.molgraph.MolecularSystem]

   Create Molecular Systems from the arguments (Smiles and files)


.. py:function:: conformer_optimizer(arguments: argparse.Namespace) -> tqchem.ttconf.conformer_results.ConformerResults

   Create optimizer from commandline arguments


.. py:function:: write_results(results: tqchem.ttconf.conformer_results.ConformerResults, arguments: argparse.Namespace) -> None

   Write output files from the TTconf run


.. py:function:: run_conformer_search(arguments: argparse.Namespace)

   Run conformer search from commandline arguments


.. py:function:: generate_conformers(arguments: argparse.Namespace)

   Generate conformers from smiles string or xyz file


.. py:function:: main() -> None

   Parse arguments and run the function set for the parser