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Gauss Adapt Fixes
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Opt is now treated like SCF, whereby param terms are split and recombined into one `opt=(...)` section
Added NoSymm
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@calvinp0
calvinp0 committed Nov 23, 2023
1 parent 25e13c1 commit ed5e2b1
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Showing 2 changed files with 30 additions and 12 deletions.
22 changes: 20 additions & 2 deletions arc/job/adapters/gaussian.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -300,7 +300,10 @@ def write_input_file(self) -> None:
input_dict['job_type_2'] = 'freq IOp(7/33=1)'

elif self.job_type == 'sp':
input_dict['job_type_1'] = f'scf=(tight, direct) integral=(grid=ultrafine, {integral_algorithm})'
input_dict['job_type_1'] = f'integral=(grid=ultrafine, {integral_algorithm})'
if input_dict['trsh']:
input_dict['trsh'] += ' '
input_dict['trsh'] += 'scf=(tight, direct)'

elif self.job_type == 'scan':
scans, scans_strings = list(), list()
Expand All @@ -317,8 +320,11 @@ def write_input_file(self) -> None:
self.torsions = torsions_to_scans(scans, direction=-1)

ts = 'ts, ' if self.is_ts else ''
input_dict['job_type_1'] = f'opt=({ts}modredundant, calcfc, noeigentest, maxStep=5) scf=(tight, direct) ' \
input_dict['job_type_1'] = f'opt=({ts}modredundant, calcfc, noeigentest, maxStep=5)' \
f'integral=(grid=ultrafine, {integral_algorithm})'
if input_dict['trsh']:
input_dict['trsh'] += ' '
input_dict['trsh'] += 'scf=(tight, direct)'
input_dict['scan'] = '\n\n' if not input_dict['scan'] else input_dict['scan']
for scan in scans_strings:
input_dict['scan'] += f'D {scan} S {int(360 / self.scan_res)} {self.scan_res:.1f}\n'
Expand Down Expand Up @@ -361,13 +367,25 @@ def write_input_file(self) -> None:
input_dict['job_type_1'] += ' guess=read' if self.checkfile is not None and os.path.isfile(self.checkfile) \
else ' guess=mix'

# Fix OPT
terms_opt = [r'opt=\((.*?)\)', r'opt=(\w+)']
input_dict, parameters_opt = combine_parameters(input_dict, terms_opt)
# If 'opt' parameters are found, concatenate and reinsert them
if parameters_opt:
# Remove duplicate parameters
combined_opt_params = ','.join(parameters_opt)
input_dict['job_type_1'] = f"opt=({combined_opt_params}) {input_dict['job_type_1']}"

#Fix SCF
# This may be redundant due to additional fixes in the above code
terms = ['scf=\((.*?)\)', 'scf=(\w+)']
input_dict, parameters = combine_parameters(input_dict, terms)
if parameters:
input_dict['trsh'] += f" scf=({','.join(parameters)})"

# Remove double spaces
input_dict['job_type_1'] = input_dict['job_type_1'].replace(' ', ' ')

with open(os.path.join(self.local_path, input_filenames[self.job_adapter]), 'w') as f:
f.write(Template(input_template).render(**input_dict))

Expand Down
20 changes: 10 additions & 10 deletions arc/job/adapters/gaussian_test.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -187,7 +187,7 @@ def setUpClass(cls):

# Gaussian: Checkfile error and SCF error
# First SCF error - qc,nosymm
job_status = {'keywords': ['SCF']}
job_status = {'keywords': ['SCF', 'NoSymm']}
output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \
memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status,
job_type, software, fine, memory_gb,
Expand Down Expand Up @@ -297,7 +297,7 @@ def test_write_input_file(self):
%mem=14336mb
%NProcShared=8
#P opt=(calcfc) cbs-qb3 IOp(2/9=2000) IOp(1/12=5,3/44=0)
#P opt=(calcfc) cbs-qb3 IOp(2/9=2000) IOp(1/12=5,3/44=0)
spc1
Expand Down Expand Up @@ -333,7 +333,7 @@ def test_write_input_file(self):
%mem=14336mb
%NProcShared=8
#P opt=(modredundant, calcfc, noeigentest, maxStep=5) integral=(grid=ultrafine, Acc2E=12) guess=mix wb97xd/def2tzvp IOp(2/9=2000) scf=(tight, direct)
#P opt=(modredundant, calcfc, noeigentest, maxStep=5) integral=(grid=ultrafine, Acc2E=12) guess=mix wb97xd/def2tzvp IOp(2/9=2000) scf=(tight, direct)
ethanol
Expand Down Expand Up @@ -384,7 +384,7 @@ def test_write_input_file(self):
%mem=14336mb
%NProcShared=8
#P opt=(calcfc) uwb97xd/def2tzvp IOp(2/9=2000)
#P opt=(calcfc) uwb97xd/def2tzvp IOp(2/9=2000)
anion
Expand Down Expand Up @@ -478,7 +478,7 @@ def test_trsh_write_input_file(self):
%mem=14336mb
%NProcShared=8
#P opt=(calcfc, tight, maxstep=5) uwb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) scf=(tight,direct)
#P opt=(calcfc,maxstep=5,tight) uwb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) scf=(direct,tight)
anion
Expand All @@ -496,7 +496,7 @@ def test_trsh_write_input_file(self):
%mem=14336mb
%NProcShared=8
#P opt=(calcfc, tight, maxstep=5) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) scf=(tight,direct)
#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) scf=(direct,tight)
ethanol
Expand All @@ -522,7 +522,7 @@ def test_trsh_write_input_file(self):
%mem=14336mb
%NProcShared=8
#P opt=(calcfc, tight, maxstep=5) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) scf=(tight,direct,xqc,nosymm)
#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(direct,tight,xqc)
ethanol
Expand All @@ -548,7 +548,7 @@ def test_trsh_write_input_file(self):
%mem=14336mb
%NProcShared=8
#P opt=(calcfc, tight, maxstep=5) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) scf=(tight,direct,xqc,nosymm,NDump=30)
#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(NDump=30,direct,tight,xqc)
ethanol
Expand All @@ -574,7 +574,7 @@ def test_trsh_write_input_file(self):
%mem=14336mb
%NProcShared=8
#P opt=(calcfc, tight, maxstep=5) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) scf=(tight,direct,xqc,nosymm,NDump=30,NoDIIS)
#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(NDump=30,NoDIIS,direct,tight,xqc)
ethanol
Expand All @@ -600,7 +600,7 @@ def test_trsh_write_input_file(self):
%mem=14336mb
%NProcShared=8
#P opt=(calcfc, tight, maxstep=5) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) opt=(cartesian,nosymm) scf=(tight,direct,xqc,nosymm,NDump=30,NoDIIS)
#P opt=(calcfc,cartesian,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(NDump=30,NoDIIS,direct,tight,xqc)
ethanol
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