Scripts to perform MD simulations in pores of predetermined shapes.

The create_trainingset.py script contains instructions to create random cross-sections with random gas density and wrapper to run 3d lammps NVT simulations

Instructions

1. Install the required dependencies by: pip install --user --requirement requirements.txt
2. Select your systems' name
3. Modify the 's_directories' dictionary to reflect where the executables are in your machine
4. load the adequate MPI compiler (ie: module load mpich/3.2.1-intel_17.0.6 )
5. Specify how many geometries are requested (num_cases)
6. Run the code: python create_trainingset.py