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adjust the method to read data from numpy arrays instead list
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rmgpy/solver/surface.pyx

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -215,8 +215,8 @@ cdef class SurfaceReactor(ReactionSystem):
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for species in self.species_index.keys():
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if species.is_isomorphic(molecule, strict=False):
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species_index = self.species_index[species]
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thermo_polynomials = parameters['enthalpy-coefficients'] + parameters['entropy-coefficients']
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self.thermo_coeff_matrix[sp_index, species_index] = [x.value_si for x in thermo_polynomials]
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thermo_polynomials = np.concatenate((parameters['enthalpy-coefficients'], parameters['entropy-coefficients']), axis=0)
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self.thermo_coeff_matrix[sp_index, species_index] = [x for x in thermo_polynomials]
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# create a stoichiometry matrix for reaction enthalpy and entropy correction
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# due to thermodynamic coverage dependence
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if self.thermo_coverage_dependence:

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