Step 1, Species Properties¶
The HELIOS-K repository provides a file called
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.
Exomol_species.dat file can be recreated or updated by running:
Step 2, Download the files and create the
The ExoMol super line files can be downloaded with the a python script as:
python3 exomol.py -M <id> -D 3 -Temp <T>
<id> is the full species name e.g.
-D 3 specifies to download the super-lines instead of the full
transition and states files. The
<T> specifies the temperature of
the super lines in K, e.g.
-Temp 1000. When multiple temperatures
are needed, the each temperature file must be downloaded and processed
The script needs the file
Exomol_species.dat to be availalbe. If this
file needs to be updated, it can be done by running
exomol.py script automatically writes the
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:
./prepareExomolSuper -M < id >
where < id > is the full super-line file name, e.g.
After this step, the
*.super files from ExoMol can be deleted.
Step 4, data path¶
Include the path of the directory, which contains the obtained binary
*.pffile and the
*.param file to the HELIOS-K
param.dat file under
When running HELIOS-K, the temperature of the calculation must corespond to the temparture of the super-lines. Otherwise the result is not not correct.