diff --git a/HiPRGen/mol_entry.py b/HiPRGen/mol_entry.py index ce1dadd..b1c1f03 100644 --- a/HiPRGen/mol_entry.py +++ b/HiPRGen/mol_entry.py @@ -54,7 +54,8 @@ def __init__( electron_affinity, ionization_energy, spin_multiplicity, - partial_spins_nbo + partial_spins_nbo, + **kwargs, ): self.energy = energy self.enthalpy = enthalpy @@ -62,12 +63,20 @@ def __init__( self.electron_affinity = electron_affinity self.ionization_energy = ionization_energy self.spin_multiplicity = spin_multiplicity + self.ind = None self.entry_id = entry_id self.star_hashes = {} self.fragment_data = [] + + # Make sure that the free energy is not passed + kwargs.pop("free_energy") + kwargs.pop("solvation_free_energy") + + # If there are additional kwargs, add them + self.__dict__.update(kwargs) if not mol_graph: @@ -105,13 +114,12 @@ def __init__( self.atom_locations = [ site.coords for site in self.molecule] - self.free_energy = self.get_free_energy() self.non_metal_atoms = [ i for i in range(self.num_atoms) if self.species[i] not in metals] - +