Hydraspa
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.
Installing hydraspa
git clone https://github.com/richardjgowers/hydraspa.git
cd hydraspa
pip install -r requirements.txt .
Using hydraspa
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/
Citing
If this software is useful in your research, please consider citing the following sources:
Contributing
Hydraspa is actively being used and developed, if you encounter any issues drop me a line on the issue tracker.