InpWrite.py contains functions assisting in the creation of an input (.inp) file for use with Exocross. You can specify the species and (if any) broadeners.
JobSubmit.py can create a list of input files to Exocross. It can also queue up the jobs for submission to a computing cluster.
This script will convert the .xsec output files from Exocross into a .npy format, and then combine them into a netCDF file for later use.
The copy of xcross.exe that is included here is not the default version, as the length of acceptable filenames in the .inp files has been increased. submit_job.pbs is the file that the computing cluster reads to compute the job.
After downloading the files that ExoCross needs for the molecule you wish to calculate absorption coefficients for (.states, .trans, etc), place JobSubmit.py, InWrite.py, xcross.exe, and submit_job.pbs in the folder where you want your output .xsec files to go. The input .inp files will be created here. Run JobSubmit.py and it will submit the jobs and create your files.
Edit submit_job.pbs for the estimated computation time required.
[Inprogress]
Please note that this tool set assumes you're running on a system which uses PBS for job submission.
- Identify which species you want to calculate opacity coefficients for.
- From the species page on Exomol, identify the Linelist you wish to use
- Identify any isotopologues you wish to include.
- For each isotopologue, look at the .def files for:
- Molecule mass
- Maximum wavenumber
- Default Lorentztian HWHM
- Default Temperature Exponent
- Maximum temperature in the Partition Function file (.pf)
- Between the isotopologues, determine the maximum wavenumber you wish to use. If you want to combine them together, the maximum wavenumber needs to be the same for all isotopologues.
- Download and unzip all .states and .trans files to a folder of your choice.
- Download the .pf file.
- If the file does not exist or the maximum temperature is insufficient, you will need to create one
- Modify JobSubmit.py by: 1.
- hello