diff --git a/arc/testing/restart/1_restart_thermo/restart.yml b/arc/testing/restart/1_restart_thermo/restart.yml index 48807079f5..726f7c3ef6 100644 --- a/arc/testing/restart/1_restart_thermo/restart.yml +++ b/arc/testing/restart/1_restart_thermo/restart.yml @@ -43,7 +43,8 @@ irc_level: job_memory: 14 job_types: bde: false - conformers: true + conf_opt: true + conf_sp: false fine: true freq: true irc: true @@ -74,7 +75,8 @@ output: job_types: bde: true composite: false - conformers: true + conf_opt: true + conf_sp: false fine: true freq: true irc: true @@ -99,7 +101,8 @@ output: job_types: bde: true composite: false - conformers: false + conf_opt: false + conf_sp: false fine: false freq: false irc: true @@ -125,7 +128,8 @@ output: job_types: bde: true composite: false - conformers: true + conf_opt: true + conf_sp: false fine: true freq: true irc: true @@ -151,7 +155,8 @@ output: job_types: bde: true composite: false - conformers: true + conf_opt: true + conf_sp: false fine: true freq: true irc: true diff --git a/arc/testing/restart/2_restart_rate/restart.yml b/arc/testing/restart/2_restart_rate/restart.yml index 08b1d918f3..2394c2541a 100644 --- a/arc/testing/restart/2_restart_rate/restart.yml +++ b/arc/testing/restart/2_restart_rate/restart.yml @@ -23,7 +23,8 @@ irc_level: job_memory: 14 job_types: bde: false - conformers: false + conf_opt: false + conf_sp: false fine: false freq: true irc: false @@ -55,7 +56,8 @@ output: job_types: bde: true composite: false - conformers: true + conf_opt: true + conf_sp: false fine: false freq: true irc: true @@ -80,7 +82,8 @@ output: job_types: bde: true composite: false - conformers: true + conf_opt: true + conf_sp: false fine: false freq: true irc: true @@ -105,7 +108,8 @@ output: job_types: bde: true composite: false - conformers: true + conf_opt: true + conf_sp: false fine: false freq: true irc: true @@ -130,7 +134,8 @@ output: job_types: bde: true composite: false - conformers: true + conf_opt: true + conf_sp: false fine: false freq: true irc: true @@ -155,7 +160,8 @@ output: job_types: bde: true composite: false - conformers: false + conf_opt: false + conf_sp: false fine: false freq: true irc: true diff --git a/arc/testing/restart/3_restart_bde/restart.yml b/arc/testing/restart/3_restart_bde/restart.yml index 97f37c09fc..df743c9d9c 100644 --- a/arc/testing/restart/3_restart_bde/restart.yml +++ b/arc/testing/restart/3_restart_bde/restart.yml @@ -43,7 +43,8 @@ irc_level: job_memory: 14 job_types: bde: true - conformers: true + conf_opt: true + conf_sp: false fine: true freq: true irc: true @@ -78,7 +79,8 @@ output: job_types: bde: true composite: false - conformers: false + conf_opt: false + conf_sp: false fine: false freq: false irc: true @@ -105,7 +107,8 @@ output: job_types: bde: true composite: false - conformers: true + conf_opt: true + conf_sp: false fine: true freq: true irc: true @@ -131,7 +134,8 @@ output: job_types: bde: true composite: false - conformers: true + conf_opt: true + conf_sp: false fine: true freq: true irc: true @@ -156,7 +160,8 @@ output: job_types: bde: true composite: false - conformers: true + conf_opt: true + conf_sp: false fine: true freq: true irc: true @@ -181,7 +186,8 @@ output: job_types: bde: true composite: false - conformers: true + conf_opt: true + conf_sp: false fine: true freq: true irc: true @@ -206,7 +212,8 @@ output: job_types: bde: true composite: false - conformers: true + conf_opt: true + conf_sp: false fine: true freq: true irc: true @@ -231,7 +238,8 @@ output: job_types: bde: true composite: false - conformers: true + conf_opt: true + conf_sp: false fine: true freq: true irc: true @@ -256,7 +264,8 @@ output: job_types: bde: true composite: false - conformers: true + conf_opt: true + conf_sp: false fine: true freq: true irc: true diff --git a/arc/testing/restart/5_TS1/restart.yml b/arc/testing/restart/5_TS1/restart.yml index 2dcd0b4d06..e690632ea5 100644 --- a/arc/testing/restart/5_TS1/restart.yml +++ b/arc/testing/restart/5_TS1/restart.yml @@ -24,7 +24,8 @@ irc_level: software: gaussian job_types: bde: false - conformers: true + conf_opt: true + conf_sp: false fine: true freq: true irc: true @@ -48,7 +49,8 @@ output: job_types: bde: true composite: false - conformers: false + conf_opt: false + conf_sp: false fine: false freq: false irc: false @@ -73,7 +75,8 @@ output: job_types: bde: true composite: false - conformers: false + conf_opt: false + conf_sp: false fine: false freq: false irc: false @@ -98,7 +101,8 @@ output: job_types: bde: true composite: false - conformers: false + conf_opt: false + conf_sp: false fine: false freq: false irc: false @@ -123,7 +127,8 @@ output: job_types: bde: true composite: false - conformers: false + conf_opt: false + conf_sp: false fine: false freq: false irc: false @@ -148,7 +153,8 @@ output: job_types: bde: true composite: false - conformers: false + conf_opt: false + conf_sp: false fine: true freq: true irc: true diff --git a/docs/source/advanced.rst b/docs/source/advanced.rst index 37c94e1a7a..86953f9b98 100644 --- a/docs/source/advanced.rst +++ b/docs/source/advanced.rst @@ -566,12 +566,13 @@ which could be read as an input in ARC:: input_dict['project'] = 'Demo_project_input_file_from_API' - input_dict['job_types'] = {'conformers': True, + input_dict['job_types'] = {'conf_opt': True, 'opt': True, 'fine': True, 'freq': True, 'sp': True, 'rotors': True, + 'conf_sp': False, 'orbitals': False, 'lennard_jones': False, } diff --git a/docs/source/examples.rst b/docs/source/examples.rst index 5e9538dccf..86899a99cb 100644 --- a/docs/source/examples.rst +++ b/docs/source/examples.rst @@ -126,7 +126,7 @@ The same example as above ran via the API (e.g., in `Jupyter notebooks`__) would arc = ARC(project='arc_demo_1', ess_settings={'gaussian': ['local', 'server1'], 'molpro': 'server1', 'qchem': 'server2'}, - job_types={'rotors': True, 'conformers': True, 'fine': True, 'freq': True, 'opt': True, sp: True}, + job_types={'rotors': True, 'conf_opt': True, 'conf_sp': True, 'fine': True, 'freq': True, 'opt': True, sp: True}, max_job_time=24, level_of_theory='CCSD(T)-F12/cc-pVTZ-F12//wb97xd/def2tzvp', scan_level='wb97xd/def2tzvp',