Hydraspa (hydra + Raspa) is a Python package for preparing GCMC gas adsorption simulation inputs for the Raspa simulation package.
Permission to use the structures from the CoRe MOF Database has kindly been given by Dr. Yongchul G. Chung of Pusan National University.
git clone https://github.com/richardjgowers/hydraspa.git
cd hydraspa
pip install -r requirements.txt .
hydraspa is designed to be used via the command line to prepare and analyse simulation inputs:
# Create a simulation template of CO2 in IRMOF-1
hydraspa create -s IRMOF-1 -g CO2 -f UFF -o myCO2sim
# Split the template into many temperatures and pressures
hydraspa split myCO2sim/ -p 10k,20k,30k -T 278.0,298.0 -c 20k
# Gather the results once the simulation has been done
hydraspa gather myCO2sim/
If this software is useful in your research, please consider citing the following sources:
Hydraspa is actively being used and developed, if you encounter any issues drop me a line on the issue tracker.