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Added support for orca NEB. #833

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Added support for orca NEB. #833

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99fddb8
added orca_neb to ts adapters
kfir4444 Feb 11, 2026
55d80cb
added orca_neb to settings
kfir4444 Feb 11, 2026
ec88329
added orca neb
kfir4444 Feb 16, 2026
d6dc8f6
added neb_tests
kfir4444 Feb 23, 2026
f51b1af
added neb to adapters common
kfir4444 Feb 23, 2026
7c3d639
added neb to init
kfir4444 Feb 23, 2026
958510a
added get time from orca
kfir4444 Feb 23, 2026
3724e96
added support for legacy exe tsg jobs
kfir4444 Feb 23, 2026
7f1f52d
added reading tsg objects from log files
kfir4444 Feb 23, 2026
f00644b
added test: parse_orca_runtime
kfir4444 Feb 24, 2026
1c26ddc
added neb_results for testing
kfir4444 Feb 24, 2026
4543483
added neb to main test
kfir4444 Feb 24, 2026
b83b405
added neb to check_ess_settings, for testing
kfir4444 Feb 24, 2026
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1 change: 1 addition & 0 deletions arc/job/adapter.py
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Original file line number Diff line number Diff line change
Expand Up @@ -101,6 +101,7 @@ class JobEnum(str, Enum):
gcn = 'gcn' # Graph neural network for isomerization, https://doi.org/10.1021/acs.jpclett.0c00500
user = 'user' # user guesses
xtb_gsm = 'xtb_gsm' # Double ended growing string method (DE-GSM), [10.1021/ct400319w, 10.1063/1.4804162] via xTB
orca_neb = 'orca_neb'


class JobTypeEnum(str, Enum):
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48 changes: 24 additions & 24 deletions arc/job/adapters/common.py
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Expand Up @@ -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 = []
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1 change: 1 addition & 0 deletions arc/job/adapters/ts/__init__.py
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Expand Up @@ -3,3 +3,4 @@
import arc.job.adapters.ts.heuristics
import arc.job.adapters.ts.kinbot_ts
import arc.job.adapters.ts.xtb_gsm
import arc.job.adapters.ts.orca_neb
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