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]
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)