.. image:: img/Weasel_orange.png
   :width: 300
   :align: center
   :alt: WEASEL logo



Weasel tutorials
================

WEASEL is a software package that facilitates using ORCA for complex workflows.
It is made for beginners as well as for advanced users and includes a set of workflows using best practices.
Here we use mostly ORCA as the back engine, but also other helper software such as RDKit.

The idea is to automate the input generation process, take care of quality management as well as
pamper your quantum chemical calculations, and also simplify the collection and storage of the resulting data.

Here you will find some tutorials on how to perform calculations using Weasel, more will follow in the near future!

These tutorials are divided in four main topics:

First steps
-----------

Some very basic information. If you never used Weasel before, maybe it is best to start here.

* **How to start?** :doc:`first_steps/install` | :doc:`first_steps/first_calc`

* **What are the simulation results?** :doc:`first_steps/summary`

* **What workflows are available?** :doc:`first_steps/workflows` | :ref:`advWorkflows`

* **Where are the defaults for the WEASEL jobs defined?** :doc:`first_steps/settings`

* **I want to do more than workflows** :doc:`first_steps/argument`

* **How can I speed up the simulation?** :doc:`first_steps/parallel`

* **More information on installing WEASEL, e.g. on a remote cluster** :doc:`first_steps/detailedinstall`

.. toctree::
   :caption: First steps
   :hidden:
   :maxdepth: 1

   first_steps/install
   first_steps/first_calc
   first_steps/summary
   first_steps/workflows
   first_steps/settings
   first_steps/argument
   first_steps/help
   first_steps/parallel
   first_steps/detailedinstall
   first_steps/restart

.. Properties
   ----------

.. toctree::
   :maxdepth: 1
   :caption: Properties

   prop/plots
   prop/solvation
   prop/explicit_solvation
   prop/docker
   prop/scans
   prop/bsse
   prop/HostGuestLED
   prop/confSearch
   prop/optBind
   prop/chemSearch
   prop/ccs 

.. Reactivity
   ----------

.. toctree::
   :maxdepth: 1
   :caption: Reactivity

   reac/reactivity
   reac/fukui

.. Spectroscopy
   ------------

.. toctree::
   :maxdepth: 1
   :caption: Spectroscopy

   spec/NMR
   spec/IR
   spec/raman
   spec/UVVis