Error creating Nasa object from statmech

runfile('C:/Users/gerhard/Documents/Gu GA/VASP_to_thermo_data.py', wdir='C:/Users/gerhard/Documents/Gu GA')
Traceback (most recent call last):

  File "<ipython-input-62-3c18c4614379>", line 1, in <module>
    runfile('C:/Users/gerhard/Documents/Gu GA/VASP_to_thermo_data.py', wdir='C:/Users/gerhard/Documents/Gu GA')

  File "C:\Users\gerhard\Anaconda3\lib\site-packages\spyder_kernels\customize\spydercustomize.py", line 827, in runfile
    execfile(filename, namespace)

  File "C:\Users\gerhard\Anaconda3\lib\site-packages\spyder_kernels\customize\spydercustomize.py", line 110, in execfile
    exec(compile(f.read(), filename, 'exec'), namespace)

  File "C:/Users/gerhard/Documents/Gu GA/VASP_to_thermo_data.py", line 58, in <module>
    T_mid=T_mid, **specie_data) for specie_data in species_data]

  File "C:/Users/gerhard/Documents/Gu GA/VASP_to_thermo_data.py", line 58, in <listcomp>
    T_mid=T_mid, **specie_data) for specie_data in species_data]

  File "C:\Users\gerhard\Anaconda3\lib\site-packages\pmutt\empirical\nasa.py", line 512, in from_statmech
    references=references, **kwargs)

TypeError: from_data() got multiple values for keyword argument 'model'

From this line in code: species = [Nasa.from_statmech(references=refs, T_low=T_low, T_high=T_high, T_mid=T_mid, **specie_data) for specie_data in species_data]

Example specie_data: {'name': 'M110', 'elements': {'C': 4, 'H': 4, 'O': 4}, 'phase': 'S', 'statmech_model': pmutt.statmech.StatMech, 'model': pmutt.statmech.StatMech, 'vib_model': pmutt.statmech.vib.HarmonicVib, 'elec_model': pmutt.statmech.elec.GroundStateElec, 'required': ('vib_wavenumbers', 'potentialenergy', 'spin'), 'potentialenergy': -77.26655153000002, 'vib_wavenumbers': [3345.06412, 3055.094993, 3006.200428, 2410.540371, 1700.758634, 1344.789226, 1257.431373, 1248.697746, 1209.161819, 1176.082711, 1163.363553, 1147.961052, 1091.701019, 1048.290951, 937.24712, 886.773912, 749.950209, 702.380201, 618.017162, 536.086243, 508.312828, 495.004018, 452.775525, 414.945419, 368.321237, 348.437229, 318.916911, 307.501661, 292.270706, 199.299329, 186.720707, 159.740492, 135.929569, 124.351394, 85.875399, 68.771848], 'notes': 'Surface: Pt 4x4'}

Temporary workaround del specie_data['model']

VlachosGroup / pMuTT

Error creating Nasa object from statmech #124