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Consistency in restart abd source files
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JintaoWu98 committed Oct 17, 2024
1 parent ea6da96 commit 9378423
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Showing 6 changed files with 55 additions and 28 deletions.
15 changes: 10 additions & 5 deletions arc/testing/restart/1_restart_thermo/restart.yml
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down Expand Up @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand Down
18 changes: 12 additions & 6 deletions arc/testing/restart/2_restart_rate/restart.yml
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down Expand Up @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand Down
27 changes: 18 additions & 9 deletions arc/testing/restart/3_restart_bde/restart.yml
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down Expand Up @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand Down
18 changes: 12 additions & 6 deletions arc/testing/restart/5_TS1/restart.yml
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand Down
3 changes: 2 additions & 1 deletion docs/source/advanced.rst
Original file line number Diff line number Diff line change
Expand Up @@ -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,
}
Expand Down
2 changes: 1 addition & 1 deletion docs/source/examples.rst
Original file line number Diff line number Diff line change
Expand Up @@ -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',
Expand Down

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