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Messages - Busra

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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
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
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 and run with Python3.8.3

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

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