Hydraspa (hydra + Raspa) is a Python package for preparing GCMC gas adsorption simulation inputs for the Raspa simulation package.
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:
Y.G. Chung, J. Camp, M. Haranczyk, B.J. Sikora, W. Bury, V. Krungleviciute, T. Yildirim, O.K. Farha, D.S. Sholl, R.Q. Snurr, "Computation-Ready, Experimental Metal-Organic Frameworks: A Tool to Enable High-Throughput Computation of Nanoporous Crystals," Chemistry of Materials, 2014, 26 (21), pp 6185–6192
A. K. Rappe, C. J. Casewit, K. S. Colwell, W. A. Goddard III, and W. M. Skiff "UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations" Journal of the American Chemical Society, 1992, 114 (25) pp 10024–10035
Hydraspa is actively being used and developed, if you encounter any issues drop me a line on the issue tracker.