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This repository was archived by the owner on May 28, 2020. It is now read-only.
This repository was archived by the owner on May 28, 2020. It is now read-only.

how to run example given in git? #51

@dzy-tju

Description

@dzy-tju

hello guys, I want to learn running RASPA using python, but I fail with the example given in the git(as follow). actually, I can't figure out the ''run'' function defined in raspa2.py "def run(structure, molecule_name, temperature=273.15, pressure=101325,
helium_void_fraction=1.0, unit_cells=(1, 1, 1),
framework_name="streamed", simulation_type="MonteCarlo", cycles=2000,
init_cycles="auto", forcefield="CrystalGenerator",
input_file_type="cif")"
which one should be the input parameter "structure" in function run.
If I just want to test one material ''Cu-BTC.cif'', how should I make it with "run" function.

thanks!

import RASPA2

Set up

gas = "CO2"
pressures = [1e4 * 10**(0.1 * i) for i in range(21)]

Run

results = [RASPA2.run(my_structure, gas, temperature=298, pressure=pressure)
for pressure in pressures]

Parse

uptakes = [r["Number of molecules"][gas]
["Average loading absolute [cm^3 (STP)/cm^3 framework]"][0]
for r in results]

Plot

plot(pressures, uptakes)

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