====================
pychum Documentation
====================

    :Author: Rohit Goswami

.. contents::


1 Ecosystem Overview
--------------------

``pychum`` is a key library within the ``rgpycrumbs`` ecosystem, focusing on
generating high-quality input files for simulation engines.

2 Introduction
--------------

``pychum`` is a collection of input file generators for various computational chemistry engines.

3 CLI Reference
---------------

The primary interface for ``pychum`` is its command-line interface.

3.1 ORCA
~~~~~~~~

Generates ORCA input files from TOML configurations.

.. code:: bash

    pychum orca --help

3.2 NWChem
~~~~~~~~~~

Generates NWChem input files, specifically for use with eOn's ``SocketNWChemPot``.

.. code:: bash

    pychum nwchem --help

4 Engine Details
----------------

4.1 ORCA
~~~~~~~~

Details about ORCA input generation.

4.2 NWChem
~~~~~~~~~~

Details about NWChem input generation.