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Gaussian unconverge trsh (#758)
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@calvinp0
calvinp0 authored Aug 15, 2024
2 parents 0bb9d9a + b25f8b6 commit 485eee4
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Showing 5 changed files with 23,270 additions and 14 deletions.
261 changes: 253 additions & 8 deletions arc/job/adapters/gaussian_test.py
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Original file line number Diff line number Diff line change
Expand Up @@ -218,7 +218,7 @@ def setUpClass(cls):
)

# Gaussian: Checkfile error and SCF error
# First SCF error - qc,nosymm
# First SCF error - maxcycle=128,nosymm
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,
Expand All @@ -240,7 +240,7 @@ def setUpClass(cls):
)

# Gaussian: Additional SCF error
# Second SCF error - Includes previous SCF error and NDamp=30
# Second SCF error - Includes previous SCF error and xqc
job_status = {'keywords': ['SCF']}
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,
Expand All @@ -262,7 +262,7 @@ def setUpClass(cls):
)

# Gaussian: Additional SCF error
# Third SCF error - Includes previous SCF errors and NoDIIS
# Third SCF error - Includes previous SCF errors and NDamp=30
job_status = {'keywords': ['SCF']}
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,
Expand Down Expand Up @@ -327,6 +327,118 @@ def setUpClass(cls):
testing=True,
args=args
)

# Gaussian: L9999 error, including MaxOptCycles and SCF error
# Occures when max steps have exceeded during optimization
job_status = {'keywords': ['L9999', 'MaxOptCycles', 'SCF']}
ess_trsh_methods = ['']
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,
num_heavy_atoms, cpu_cores, ess_trsh_methods)
args = {'keyword': {}, 'block': {}}
if trsh_keyword:
args['trsh'] = {'trsh': trsh_keyword}
cls.job_17 = GaussianAdapter(execution_type='local',
job_type='opt',
level=Level(method='wb97xd'),
fine=True,
ess_trsh_methods=ess_trsh_methods,
project='test',
project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_GaussianAdapter'),
species=[spc_11],
testing=True,
args=args
)

# Gaussian L502 error, including InaccurateQuadrature
job_status = {'keywords': ['L502', 'InaccurateQuadrature']}
ess_trsh_methods = ['']
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,
num_heavy_atoms, cpu_cores, ess_trsh_methods)
args = {'keyword': {}, 'block': {}}
if trsh_keyword:
args['trsh'] = {'trsh': trsh_keyword}
cls.job_18 = GaussianAdapter(execution_type='local',
job_type='opt',
level=Level(method='wb97xd'),
fine=True,
ess_trsh_methods=ess_trsh_methods,
project='test',
project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_GaussianAdapter'),
species=[spc_11],
testing=True,
args=args
)

# Gaussian L502 Error (already troubleshooted with L502 error), excluding InaccurateQuadrature
job_status = {'keywords': ['SCF', 'GL502', 'NoSymm']}
ess_trsh_methods = ['scf=(qc)', 'scf=(NDamp=30)', 'scf=(NoDIIS)', 'guess=INDO', '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,
num_heavy_atoms, cpu_cores, ess_trsh_methods)
args = {'keyword': {}, 'block': {}}
if trsh_keyword:
args['trsh'] = {'trsh': trsh_keyword}
cls.job_19 = GaussianAdapter(execution_type='local',
job_type='opt',
level=Level(method='wb97xd'),
fine=True,
ess_trsh_methods=ess_trsh_methods,
project='test',
project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_GaussianAdapter'),
species=[spc_11],
testing=True,
args=args
)

# Gaussian L502 Error (already troubleshooted with L502 error), including InaccurateQuadrature
job_status = {'keywords': ['GL502', 'InaccurateQuadrature']}
ess_trsh_methods = ['scf=(qc)', 'scf=(NDamp=30)', 'scf=(NoDIIS)', 'guess=INDO', 'nosymm', 'int=grid=300590']
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,
num_heavy_atoms, cpu_cores, ess_trsh_methods)
args = {'keyword': {}, 'block': {}}
if trsh_keyword:
args['trsh'] = {'trsh': trsh_keyword}
cls.job_20 = GaussianAdapter(execution_type='local',
job_type='opt',
level=Level(method='wb97xd'),
fine=True,
ess_trsh_methods=ess_trsh_methods,
project='test',
project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_GaussianAdapter'),
species=[spc_11],
testing=True,
args=args
)

# Gaussian L502 Error (already troubleshooted with L502 error), including InaccurateQuadrature
job_status = {'keywords': ['GL502', 'InaccurateQuadrature']}
ess_trsh_methods = ['scf=(qc)', 'scf=(NDamp=30)', 'scf=(NoDIIS)', 'guess=INDO', 'nosymm', 'int=grid=300590', 'scf=(NoVarAcc)']
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,
num_heavy_atoms, cpu_cores, ess_trsh_methods)
args = {'keyword': {}, 'block': {}}
if trsh_keyword:
args['trsh'] = {'trsh': trsh_keyword}
cls.job_21 = GaussianAdapter(execution_type='local',
job_type='opt',
level=Level(method='wb97xd'),
fine=True,
ess_trsh_methods=ess_trsh_methods,
project='test',
project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_GaussianAdapter'),
species=[spc_11],
testing=True,
args=args
)


def test_set_cpu_and_mem(self):
"""Test assigning number of cpu's and memory"""
Expand Down Expand Up @@ -651,7 +763,7 @@ def test_trsh_write_input_file(self):
%mem=14336mb
%NProcShared=8
#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(direct,tight,xqc)
#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 @@ -677,7 +789,7 @@ def test_trsh_write_input_file(self):
%mem=14336mb
%NProcShared=8
#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(NDamp=30,direct,tight,xqc)
#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(NDamp=30,direct,tight,xqc)
ethanol
Expand All @@ -703,7 +815,7 @@ def test_trsh_write_input_file(self):
%mem=14336mb
%NProcShared=8
#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(NDamp=30,NoDIIS,direct,tight,xqc)
#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(NDamp=30,NoDIIS,direct,tight,xqc)
ethanol
Expand All @@ -729,7 +841,7 @@ def test_trsh_write_input_file(self):
%mem=14336mb
%NProcShared=8
#P opt=(calcfc,cartesian,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(NDamp=30,NoDIIS,direct,tight,xqc)
#P opt=(calcfc,cartesian,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(NDamp=30,NoDIIS,direct,tight,xqc)
ethanol
Expand All @@ -756,7 +868,7 @@ def test_trsh_write_input_file(self):
%mem=14336mb
%NProcShared=8
#P opt=(cartesian) integral=(grid=ultrafine, Acc2E=14) guess=INDO wb97xd IOp(2/9=2000) nosymm scf=(NDamp=30,NoDIIS,direct,tight,xqc)
#P opt=(cartesian) integral=(grid=ultrafine, Acc2E=14) guess=INDO wb97xd IOp(2/9=2000) nosymm scf=(NDamp=30,NoDIIS,direct,tight,xqc)
ethanol
Expand All @@ -776,6 +888,139 @@ def test_trsh_write_input_file(self):

self.assertEqual(content_16, job_16_expected_input_file)

self.job_17.write_input_file()
with open(os.path.join(self.job_17.local_path, input_filenames[self.job_17.job_adapter]), 'r') as f:
content_17 = f.read()
job_17_expected_input_file = """%chk=check.chk
%mem=14336mb
%NProcShared=8
#P opt=(calcfc,maxcycle=200,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) scf=(direct,tight,xqc)
ethanol
0 1
C 1.16582100 -0.40435500 0.00000000
C 0.00000000 0.55180500 0.00000000
O -1.18946000 -0.21419400 0.00000000
H -1.94125800 0.37518500 0.00000000
H 2.10540200 0.14511600 0.00000000
H 1.13062400 -1.03878500 0.88303200
H 1.13062400 -1.03878500 -0.88303200
H 0.04768200 1.19305700 0.88359100
H 0.04768200 1.19305700 -0.88359100
"""
self.assertEqual(content_17, job_17_expected_input_file)

self.job_18.write_input_file()
with open(os.path.join(self.job_18.local_path, input_filenames[self.job_18.job_adapter]), 'r') as f:
content_18 = f.read()
job_18_expected_input_file = """%chk=check.chk
%mem=14336mb
%NProcShared=8
#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) int=grid=300590 scf=(direct,tight)
ethanol
0 1
C 1.16582100 -0.40435500 0.00000000
C 0.00000000 0.55180500 0.00000000
O -1.18946000 -0.21419400 0.00000000
H -1.94125800 0.37518500 0.00000000
H 2.10540200 0.14511600 0.00000000
H 1.13062400 -1.03878500 0.88303200
H 1.13062400 -1.03878500 -0.88303200
H 0.04768200 1.19305700 0.88359100
H 0.04768200 1.19305700 -0.88359100
"""
self.assertEqual(content_18, job_18_expected_input_file)

self.job_19.write_input_file()
with open(os.path.join(self.job_19.local_path, input_filenames[self.job_19.job_adapter]), 'r') as f:
content_19 = f.read()
job_19_expected_input_file = """%chk=check.chk
%mem=14336mb
%NProcShared=8
#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(NDamp=30,NoDIIS,direct,tight,xqc)
ethanol
0 1
C 1.16582100 -0.40435500 0.00000000
C 0.00000000 0.55180500 0.00000000
O -1.18946000 -0.21419400 0.00000000
H -1.94125800 0.37518500 0.00000000
H 2.10540200 0.14511600 0.00000000
H 1.13062400 -1.03878500 0.88303200
H 1.13062400 -1.03878500 -0.88303200
H 0.04768200 1.19305700 0.88359100
H 0.04768200 1.19305700 -0.88359100
"""
self.assertEqual(content_19, job_19_expected_input_file)

self.job_20.write_input_file()
with open(os.path.join(self.job_20.local_path, input_filenames[self.job_20.job_adapter]), 'r') as f:
content_20 = f.read()
job_20_expected_input_file = """%chk=check.chk
%mem=14336mb
%NProcShared=8
#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) scf=(NDamp=30,NoDIIS,NoVarAcc,direct,tight,xqc)
ethanol
0 1
C 1.16582100 -0.40435500 0.00000000
C 0.00000000 0.55180500 0.00000000
O -1.18946000 -0.21419400 0.00000000
H -1.94125800 0.37518500 0.00000000
H 2.10540200 0.14511600 0.00000000
H 1.13062400 -1.03878500 0.88303200
H 1.13062400 -1.03878500 -0.88303200
H 0.04768200 1.19305700 0.88359100
H 0.04768200 1.19305700 -0.88359100
"""

self.assertEqual(content_20, job_20_expected_input_file)

self.job_21.write_input_file()
with open(os.path.join(self.job_21.local_path, input_filenames[self.job_21.job_adapter]), 'r') as f:
content_21 = f.read()
job_21_expected_input_file = """%chk=check.chk
%mem=14336mb
%NProcShared=8
#P opt=(calcfc,maxstep=5,tight) guess=INDO wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) int=grid=300590 scf=(NDamp=30,NoDIIS,NoVarAcc,direct,tight,xqc)
ethanol
0 1
C 1.16582100 -0.40435500 0.00000000
C 0.00000000 0.55180500 0.00000000
O -1.18946000 -0.21419400 0.00000000
H -1.94125800 0.37518500 0.00000000
H 2.10540200 0.14511600 0.00000000
H 1.13062400 -1.03878500 0.88303200
H 1.13062400 -1.03878500 -0.88303200
H 0.04768200 1.19305700 0.88359100
H 0.04768200 1.19305700 -0.88359100
"""

self.assertEqual(content_21, job_21_expected_input_file)


@classmethod
def tearDownClass(cls):
"""
Expand Down
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