pychum.main
===========

.. py:module:: pychum.main


Functions
---------

.. autoapisummary::

   pychum.main.render_orca
   pychum.main.render_nwchem


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

.. py:function:: render_orca(toml_path: pathlib.Path) -> str

   Library function to render ORCA input from a TOML file.


.. py:function:: render_nwchem(pos_file: pathlib.Path, settings_path: pathlib.Path, socket_address: str, unix_mode: bool, mem_in_gb: int, real_atoms: bool = False) -> str

   Library function to render NWChem input.