Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Gaussian unconverge trsh #758

Merged
merged 3 commits into from
Aug 15, 2024
Merged

Gaussian unconverge trsh #758

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
3 commits
Select commit Hold shift + click to select a range
87e5d8e
Added Max Step Exceed Check and Inaccurate Quadrature Check
calvinp0 Aug 12, 2024
1fad314
Tests: Max Steps Exceeded & Inaccurate Quadrature (Gaussian09)
calvinp0 Aug 12, 2024
b25f8b6
Updated Gaussian Tests
calvinp0 Aug 12, 2024
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
261 changes: 253 additions & 8 deletions arc/job/adapters/gaussian_test.py
View file
Open in desktop
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
Loading
Loading