pychum
======

.. py:module:: pychum


Submodules
----------

.. toctree::
   :maxdepth: 1

   /autoapi/pychum/_base/index
   /autoapi/pychum/engine/index
   /autoapi/pychum/main/index
   /autoapi/pychum/units/index


Functions
---------

.. autoapisummary::

   pychum.render_nwchem
   pychum.render_orca


Package Contents
----------------

.. 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.


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

   Library function to render ORCA input from a TOML file.