Author Topic: Running RASPA2 with Python Scripts  (Read 789 times)

Busra

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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.





David Dubbeldam

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Re: Running RASPA2 with Python Scripts
« Reply #1 on: August 20, 2020, 12:09:36 PM »
The numat-version is a clone of the RASPA software where they added the python workflow.
Please ask the authors of the numat-version.