Show Posts

This section allows you to view all posts made by this member. Note that you can only see posts made in areas you currently have access to.


Messages - Busra

Pages: [1]
1
General / Running RASPA2 with Python Scripts
« on: August 09, 2020, 12:31:18 AM »
Dear all,

I am trying to run RASPA2 using Python scripts as in https://github.com/numat/RASPA2/wiki/Workflow
However, there was an error about space group that was previously discussed in this forum.
Then I tried to run with ZIF-8.cif  since its space group is P1 but the same error occurred once more.

My code is:

import RASPA2
myMOF="ZIF-8.cif"
output=RASPA2.get_geometric_surface_area(myMOF, unit_cells=(1,1,1), cycles=500, input_file_type="cif", units="m^2/g", forcefield="CrystalGenerator")

I have written this according to raspa2.py and run with Python3.8.3

I would be grateful if anyone could help me to realize my mistakes, and run the program.





Pages: [1]