..
    The turbomoleio package, a python interface to Turbomole
    for preparing inputs, parsing outputs and other related tools.

    Copyright (C) 2018-2022 BASF SE, Matgenix SRL.

    This file is part of turbomoleio.

    Turbomoleio is free software: you can redistribute it and/or modify
    it under the terms of the GNU General Public License as published by
    the Free Software Foundation, either version 3 of the License, or
    (at your option) any later version.

    Turbomoleio is distributed in the hope that it will be useful,
    but WITHOUT ANY WARRANTY; without even the implied warranty of
    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
    GNU General Public License for more details.

    You should have received a copy of the GNU General Public License
    along with turbomoleio (see ~turbomoleio/COPYING). If not,
    see <https://www.gnu.org/licenses/>.

===========
turbomoleio
===========

turbomoleio is a python library containing a set of tools for the generation of inputs and parsing of
outputs for `TURBOMOLE <http://www.turbomole.com/>`_, based on the open-source `pymatgen <http://pymatgen.org/>`_
library. turbomoleio is compatible with python version 3.8 and higher. The current version of turbomoleio is
compatible with TURBOMOLE version 7.7. Care is taken to provide backward compatibility for parsing of output
files generated with versions of TURBOMOLE down to 7.3. Full compatibility (i.e. input generation using define)
is only tested for TURBOMOLE version 7.7. The following table summarizes the compatibility (full, including input
generation using define) between TURBOMOLE and turbomoleio versions:

======================= =======================
TURBOMOLE version(s)    turbomoleio version(s)
======================= =======================
7.7 series              1.5.x series
7.6 series              1.4.x series
7.5 series              1.3.x series
7.4 series              1.2.x series
7.3 series              1.0.x and 1.1.x series
======================= =======================

The main features of turbomoleio include:

* generation of the input files with the execution of ``define`` based on a set of parameters
* an interface for several of the files generated by TURBOMOLE, like for example the ``control`` and
  ``energy`` files.
* the ``MoleculeSystem``, an object that can be used for reading and generating ``coord`` files,
  based on the pymatgen ``Molecule`` object.
* a ``Parser`` for the extraction of the most relevant data from the text output of the most common
  TURBOMOLE calculations.

Note that most of the objects have been designed to be ``MSONable`` (from the `monty <http://guide.materialsvirtuallab.org/monty/>`_
package). This provides a way to naturally store input and output objects in JSON format and MongoDB databases,
enabling their use in connection with the `FireWorks <https://materialsproject.github.io/fireworks/>`_ workflow
manager. More details about all the objects available and how to use them can be found in the following user guide.

.. toctree::
    :maxdepth: 3
    :caption: User guide

    datagroups
    coord
    definerunner
    output_parsing
    appendix

Contributing to turbomoleio
===========================

Advanced turbomoleio users might want to contribute new features or increase the amount
of parsed output data. Before doing so they are advised to carefully read the following developer guide.

.. toctree::
    :maxdepth: 3
    :caption: Developer guide

    developer/introduction
    developer/parsing_logs
    developer/definerunner
    developer/testing
    developer/versioning

Additional information
======================

.. toctree::
    :maxdepth: 3
    :caption: Additional information

    license
    changelog
    bugs

Indices and tables
==================

* :ref:`genindex`
* :ref:`modindex`
* :ref:`search`