ExoMol
------


Step 1, Species Properties
~~~~~~~~~~~~~~~~~~~~~~~~~~

The HELIOS-K repository provides a file called ``Exomol_species.dat``.
This file contains all available species from the ExoMol database. The
file format is:

``Molecule name , Isotopologue name, Full name, path on exomol.com, range of *.trans files, number of *.trans files, number of digits in *.trans file ranges.``

The full name of the species contains the isotopologue and the line list
name. This full name should be used when as species name for the
opacity calculation, e.g. ``1H2-16O__BT2``.

The ``Exomol_species.dat`` file can be recreated or updated by running:

::

   python3 exomol2.py


Step 2, Download the files and create the ``<species_name>.param`` file
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

The ExoMol files can be downloaded with the a python script as:

::

   python3 exomol.py -M <id>

where ``<id>`` is the full species name e.g. ``1H2-16O__BT2``. The
script needs the file ``Exomol_species.dat`` to be availalbe. If this
file needs to be updated, it can be done by running
``python3 exomol2.py``.

The ``exomol.py`` script automatically writes the ``<species_name>.param``
files for each molecule.


Step 3, create the binary files
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

The downloaded line list files must be pre-processed into binary files
with the following code:

::

   ./prepareExomol -M < id >

where < id > is the full species name, e.g. ``1H2-16O__BT2``. After this
step, the ``*.trans`` and ``*.states`` files from ExoMol can be deleted.

Step 4, data path
~~~~~~~~~~~~~~~~~

Include the path of the directory, which contains the obtained binary
files, the ``*.pf``\ file and the ``*.param`` file to the HELIOS-K
``param.dat`` file under ``pathToData``.