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:

# Recommended: Without log file (the program will record log automatically)
nohup python -u run.py -p ./input/H2O_exomol.inp > /dev/null 2>&1
# Save log file
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 &

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.