added neb to adapters common

Author: kfir4444

arc/job/adapters/common.py

@@ -29,48 +29,48 @@
 ts_adapters_by_rmg_family = {'1+2_Cycloaddition': ['kinbot'],
                              '1,2_Insertion_CO': ['kinbot'],
                              '1,2_Insertion_carbene': ['kinbot'],
-                             '1,2_shiftC': ['gcn', 'xtb_gsm'],
-                             '1,2_shiftS': ['gcn', 'kinbot', 'xtb_gsm'],
+                             '1,2_shiftC': ['gcn', 'xtb_gsm', 'orca_neb'],
+                             '1,2_shiftS': ['gcn', 'kinbot', 'xtb_gsm', 'orca_neb'],
                              '1,3_Insertion_CO2': ['kinbot'],
                              '1,3_Insertion_ROR': ['kinbot'],
                              '1,3_Insertion_RSR': ['kinbot'],
-                             '1,4_Cyclic_birad_scission': ['gcn', 'xtb_gsm'],
+                             '1,4_Cyclic_birad_scission': ['gcn', 'xtb_gsm', 'orca_neb'],
                              '2+2_cycloaddition': ['kinbot'],
-                             '6_membered_central_C-C_shift': ['gcn', 'xtb_gsm'],
-                             'Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH': ['gcn', 'xtb_gsm'],
+                             '6_membered_central_C-C_shift': ['gcn', 'xtb_gsm', 'orca_neb'],
+                             'Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH': ['gcn', 'xtb_gsm', 'orca_neb'],
                              'Cyclic_Ether_Formation': ['kinbot'],
-                             'Cyclopentadiene_scission': ['gcn', 'xtb_gsm'],
+                             'Cyclopentadiene_scission': ['gcn', 'xtb_gsm', 'orca_neb'],
                              'Diels_alder_addition': ['kinbot'],
                              'H_Abstraction': ['heuristics', 'autotst'],
                              'carbonyl_based_hydrolysis': ['heuristics'],
                              'ether_hydrolysis': ['heuristics'],
                              'nitrile_hydrolysis': ['heuristics'],
                              'HO2_Elimination_from_PeroxyRadical': ['kinbot'],
-                             'Intra_2+2_cycloaddition_Cd': ['gcn', 'xtb_gsm'],
-                             'Intra_5_membered_conjugated_C=C_C=C_addition': ['gcn', 'xtb_gsm'],
-                             'Intra_Diels_alder_monocyclic': ['gcn', 'kinbot', 'xtb_gsm'],
-                             'Intra_Disproportionation': ['gcn', 'xtb_gsm'],
-                             'Intra_ene_reaction': ['gcn', 'kinbot', 'xtb_gsm'],
-                             'intra_H_migration': ['autotst', 'gcn', 'kinbot', 'xtb_gsm'],
-                             'intra_NO2_ONO_conversion': ['gcn', 'xtb_gsm'],
-                             'intra_OH_migration': ['gcn', 'kinbot', 'xtb_gsm'],
-                             'Intra_RH_Add_Endocyclic': ['gcn', 'kinbot', 'xtb_gsm'],
-                             'Intra_RH_Add_Exocyclic': ['gcn', 'kinbot', 'xtb_gsm'],
-                             'Intra_R_Add_Endocyclic': ['gcn', 'kinbot', 'xtb_gsm'],
-                             'Intra_R_Add_Exo_scission': ['gcn', 'xtb_gsm'],
-                             'Intra_R_Add_Exocyclic': ['gcn', 'kinbot', 'xtb_gsm'],
+                             'Intra_2+2_cycloaddition_Cd': ['gcn', 'xtb_gsm', 'orca_neb'],
+                             'Intra_5_membered_conjugated_C=C_C=C_addition': ['gcn', 'xtb_gsm', 'orca_neb'],
+                             'Intra_Diels_alder_monocyclic': ['gcn', 'kinbot', 'xtb_gsm', 'orca_neb'],
+                             'Intra_Disproportionation': ['gcn', 'xtb_gsm', 'orca_neb'],
+                             'Intra_ene_reaction': ['gcn', 'kinbot', 'xtb_gsm', 'orca_neb'],
+                             'intra_H_migration': ['autotst', 'gcn', 'kinbot', 'xtb_gsm', 'orca_neb'],
+                             'intra_NO2_ONO_conversion': ['gcn', 'xtb_gsm', 'orca_neb'],
+                             'intra_OH_migration': ['gcn', 'kinbot', 'xtb_gsm', 'orca_neb'],
+                             'Intra_RH_Add_Endocyclic': ['gcn', 'kinbot', 'xtb_gsm', 'orca_neb'],
+                             'Intra_RH_Add_Exocyclic': ['gcn', 'kinbot', 'xtb_gsm', 'orca_neb'],
+                             'Intra_R_Add_Endocyclic': ['gcn', 'kinbot', 'xtb_gsm', 'orca_neb'],
+                             'Intra_R_Add_Exo_scission': ['gcn', 'xtb_gsm', 'orca_neb'],
+                             'Intra_R_Add_Exocyclic': ['gcn', 'kinbot', 'xtb_gsm', 'orca_neb'],
                              'Intra_R_Add_ExoTetCyclic': ['kinbot'],
                              'Intra_Retro_Diels_alder_bicyclic': ['kinbot'],
-                             'intra_substitutionCS_isomerization': ['gcn', 'xtb_gsm'],
-                             'intra_substitutionS_isomerization': ['gcn', 'xtb_gsm'],
-                             'Ketoenol': ['gcn', 'kinbot', 'xtb_gsm'],
-                             'Korcek_step1': ['gcn', 'xtb_gsm'],
+                             'intra_substitutionCS_isomerization': ['gcn', 'xtb_gsm', 'orca_neb'],
+                             'intra_substitutionS_isomerization': ['gcn', 'xtb_gsm', 'orca_neb'],
+                             'Ketoenol': ['gcn', 'kinbot', 'xtb_gsm', 'orca_neb'],
+                             'Korcek_step1': ['gcn', 'xtb_gsm', 'orca_neb'],
                              'Korcek_step2': ['kinbot'],
                              'R_Addition_COm': ['kinbot'],
                              'R_Addition_CSm': ['kinbot'],
                              'R_Addition_MultipleBond': ['autotst', 'kinbot'],
                              'Retroene': ['kinbot'],
-                             'Singlet_Carbene_Intra_Disproportionation': ['gcn', 'xtb_gsm'],
+                             'Singlet_Carbene_Intra_Disproportionation': ['gcn', 'xtb_gsm', 'orca_neb'],
                              }
 
 all_families_ts_adapters = []