[](https://travis-ci.org/richardjgowers/hydraspa)
[](https://codecov.io/gh/richardjgowers/hydraspa)
Hydraspa (hydra + Raspa) is a Python package for preparing GCMC gas adsorption simulation inputs for the [Raspa](https://github.com/numat/RASPA2) simulation package.
Permission to use the structures from the [CoRe MOF Database](http://gregchung.github.io/CoRE-MOFs/) has kindly been given by [Dr. Yongchul G. Chung](https://github.com/gregchung) of [Pusan National University](http://gregchung.github.io/).
## Installing hydraspa
```bash
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:
```bash
# 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:
[D. Nazarian, J. Camp, Y.G. Chung, R.Q. Snurr, D.S. Sholl, "Large-Scale Refinement of Metal Organic Framework Structures Using DFT," Chemistry of Materials, 2016](https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.6b04226)
[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](https://pubs.acs.org/doi/abs/10.1021/cm502594j)
[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](https://pubs.acs.org/doi/abs/10.1021/ja00051a040)
## Contributing
Hydraspa is actively being used and developed, if you encounter any issues drop me a line on the issue tracker.
1 maintainer
Metadata
1 maintainer
Release files for hydraspa 0.3.1
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