def test_pc_neutral_pcm_65(self): BDE = BondDissociationEnergies(self.PC_65_principle, self.PC_65_fragments) self.assertEqual(len(BDE.filtered_entries), 36) self.assertEqual(BDE.bond_dissociation_energies, self.PC_correct)
def test_ec_neg_pcm_40(self): BDE = BondDissociationEnergies(self.neg_EC_40_principle, self.neg_EC_40_fragments) self.assertEqual(len(BDE.filtered_entries), 18) self.assertEqual(BDE.bond_dissociation_energies, self.EC_correct)
def test_tfsi_neg_no_pcm(self): BDE = BondDissociationEnergies(self.neg_TFSI_principle, self.neg_TFSI_fragments) self.assertEqual(len(BDE.filtered_entries), 16) self.assertEqual(BDE.bond_dissociation_energies, self.TFSI_correct)