This workchain fails when an enthalpy of adsorption is nan (as computed by raspa):
File "/home/kdeeg/aiida-lsmo-workflows/aiida_lsmo_workflows/volpo_Kh_isotherm.py", line 301, in parse_raspa_gcmc
enthalpy_of_adsorption = conv2 self.ctx.raspa_gcmc["output_parameters"].get_dict()['enthalpy_of_adsorption_average']
TypeError: unsupported operand type(s) for : 'float' and 'NoneType'
Here is an example COF (linker100_NH_linker30_CO_qtz_relaxed_interp_2) where this error occurs. Also attached are the input, output, submission scripts, and force field files for the RASPA GCMC simulation.
(Attached files have ".txt" appended to the end so that github allows them to be uploaded)
This workchain fails when an enthalpy of adsorption is nan (as computed by raspa): File "/home/kdeeg/aiida-lsmo-workflows/aiida_lsmo_workflows/volpo_Kh_isotherm.py", line 301, in parse_raspa_gcmc enthalpy_of_adsorption = conv2 self.ctx.raspa_gcmc["output_parameters"].get_dict()['enthalpy_of_adsorption_average'] TypeError: unsupported operand type(s) for : 'float' and 'NoneType'
Here is an example COF (linker100_NH_linker30_CO_qtz_relaxed_interp_2) where this error occurs. Also attached are the input, output, submission scripts, and force field files for the RASPA GCMC simulation.
(Attached files have ".txt" appended to the end so that github allows them to be uploaded)
pseudo_atoms.def.txt force_field_mixing_rules.def.txt force_field.def.txt
simulation.input.txt output_framework_1.1.1_298.000000_100.data.txt framework.cif.txt _aiidasubmit.sh.txt run_PE-isotherms_workflow.py.txt