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Allow more keys to mol_entries #2

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Allow more keys to mol_entries #2

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14 changes: 11 additions & 3 deletions HiPRGen/mol_entry.py
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Original file line number Diff line number Diff line change
Expand Up @@ -54,20 +54,29 @@ def __init__(
electron_affinity,
ionization_energy,
spin_multiplicity,
partial_spins_nbo
partial_spins_nbo,
**kwargs,
):
self.energy = energy
self.enthalpy = enthalpy
self.entropy = entropy
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:
Expand Down Expand Up @@ -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]




Expand Down