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[WIP] Minor: Automatically track available BAC and model chemistry in Arkane #396

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[WIP] Minor: Automatically track available BAC and model chemistry in Arkane #396

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24071fc
Minor: automatically track available BAC with Arkane
oscarwumit May 12, 2020
74104a2
Add two model chemistry
oscarwumit May 12, 2020
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8 changes: 4 additions & 4 deletions arc/main.py
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Original file line number Diff line number Diff line change
Expand Up @@ -20,6 +20,7 @@
from distutils.spawn import find_executable
from IPython.display import display

import arkane.encorr.data as data
from arkane.encorr.corr import assign_frequency_scale_factor
from rmgpy.reaction import Reaction
from rmgpy.species import Species
Expand Down Expand Up @@ -750,9 +751,7 @@ def determine_model_chemistry(self):
logger.warning('Using model chemistry {0} based on sp level {1}.'.format(
sp_level + '-f12', sp_level))
sp_level += '-f12'
if sp_level not in ['ccsd(t)-f12/cc-pvdz-f12', 'ccsd(t)-f12/cc-pvtz-f12', 'ccsd(t)-f12/cc-pvqz-f12',
'b3lyp/cbsb7', 'b3lyp/6-311g(2d,d,p)', 'b3lyp/6-311+g(3df,2p)', 'b3lyp/6-31g(d,p)']\
and self.use_bac:
if sp_level not in set().union(data.mbac, data.pbac) and self.use_bac:
logger.info('\n\n')
logger.warning('Could not determine appropriate Model Chemistry to be used in Arkane for '
'thermochemical parameter calculations.\nNot using atom energy corrections and '
Expand All @@ -770,7 +769,8 @@ def determine_model_chemistry(self):
'mp2_rmp2_pvtz', 'mp2_rmp2_pvqz', 'ccsd-f12/cc-pvdz-f12',
'ccsd(t)-f12/cc-pvdz-f12_noscale', 'g03_pbepbe_6-311++g_d_p', 'fci/cc-pvdz',
'fci/cc-pvtz', 'fci/cc-pvqz', 'bmk/cbsb7', 'bmk/6-311g(2d,d,p)',
'b3lyp/6-31g(d,p)', 'b3lyp/6-311+g(3df,2p)', 'MRCI+Davidson/aug-cc-pV(T+d)Z']:
'b3lyp/6-31g(d,p)', 'b3lyp/6-311+g(3df,2p)', 'MRCI+Davidson/aug-cc-pV(T+d)Z',
'wb97xd/def2tzvp', 'dlpno-ccsd(t)/def2-tzvp',]:
logger.warning('Could not determine a Model Chemistry to be used in Arkane, '
'NOT calculating thermodata')
for spc in self.arc_species_list:
Expand Down