RASPA2 tutorial: how to run RASPA from python

work in progress..

2. run auto

check the hard coded x,y,z coordinates of the molecule in run_auto.

just run ''' bash run_auto '''

3. same result (just numerical values)

just run ''' bash run_from_python.sh -- 5.0 0 0 ''' where the adsorbate xyz coordinates are x=5.0, y=0, z=0. (the -- is to interpret negative values correctly).

or run the calc_ext_pot_with_raspa_3D_cif_grid.py script to calculate a whole cif file on a cDFT grid (with density of 2 gridpoints per Å). make sure you replicate the unitcell often enough in simulation.input.