Getting PyExoCross Program

Download PyExoCross

Download PyExoCross from GitHub.

git clone https://github.com/Beryl-Jingxin/PyExoCross.git

Install Python packages

pip install -r requirements.txt

Run PyExoCross

Prepare an input file filename.inp (see examples in the ‘input’ folder on GitHub) and run the program with command:

python run.py -p input_filepath

Example

If the input filepath is /home/username/PyExoCross/input/H2O_exomol.inp.

python run.py -p ./input/H2O_exomol.inp
# OR 
python run.py -p /home/username/PyExoCross/input/H2O_exomol.inp

If you want to run program in conda environment which is named as ‘exomol’, please use command:

/home/username/anaconda3/envs/exomol/bin/python run.py -p ./input/H2O_exomol.inp

If you need to run program in background, please use command:

# Discard redirected terminal output. LogFilePath still controls log-file output.
nohup python -u run.py -p ./input/H2O_exomol.inp > /dev/null 2>&1
# Save redirected terminal output separately
nohup python -u run.py -p ./input/H2O_exomol.inp > ./output/H2O_exomol.out 2>&1 &
# OR 
nohup /home/username/anaconda3/envs/exomol/bin/python -u run.py -p ./input/H2O_exomol.inp > ./output/H2O_exomol.out 2>&1 &

To disable PyExoCross log-file output, set this in the input file:

LogFilePath                             None

This is independent of terminal output. Use Verbose False to hide normal terminal output and progress bars.

Notes for input file

All information can be written in the input file. Just change the information you will use.You don’t need to change any other unnecessary information.Please do not change the first column strings.