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Updated trsh tests
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@calvinp0
calvinp0 committed Sep 2, 2024
1 parent 2197264 commit a8ecf99
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Showing 2 changed files with 37,244 additions and 2 deletions.
126 changes: 124 additions & 2 deletions arc/job/trsh_test.py
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Original file line number Diff line number Diff line change
Expand Up @@ -125,7 +125,7 @@ def test_determine_ess_status(self):
output_path=path, species_label="Zr2O4H", job_type="opt"
)
self.assertEqual(status, "errored")
self.assertEqual(keywords, ["MaxOptCycles", "GL9999", "SCF"])
self.assertEqual(keywords, ["MaxOptCycles", "GL9999",])
self.assertEqual(error, "Maximum optimization cycles reached.")
self.assertIn("Number of steps exceeded", line)

Expand All @@ -137,6 +137,15 @@ def test_determine_ess_status(self):
self.assertEqual(keywords, ["InaccurateQuadrature", "GL502"])
self.assertEqual(error, "Inaccurate quadrature in CalDSu")
self.assertIn("Inaccurate quadrature in CalDSu", line)

path = os.path.join(self.base_path["gaussian"], "l123_deltax.out")
status, keywords, error, line = trsh.determine_ess_status(
output_path=path, species_label="Zr2O4H", job_type="irc"
)
self.assertEqual(status, "errored")
self.assertEqual(keywords, ["DeltaX", "GL123"])
self.assertEqual(error, 'Delta-x Convergence NOT Met')
self.assertIn("Delta-x Convergence NOT Met", line)


# QChem
Expand Down Expand Up @@ -423,7 +432,7 @@ def test_trsh_ess_job(self):
num_heavy_atoms, cpu_cores, ess_trsh_methods)
self.assertTrue(couldnt_trsh)
self.assertIn(
"Error: Could not troubleshoot opt for ethanol! Tried troubleshooting with the following methods: ['scf=(NoDIIS)', 'int=(Acc2E=14)', 'checkfile=None', 'scf=(qc)', 'NoSymm', 'scf=(NDamp=30)', 'guess=INDO', 'scf=(Fermi)', 'scf=(Noincfock)', 'scf=(NoVarAcc)']; ",
"Error: Could not troubleshoot opt for ethanol! Tried troubleshooting with the following methods: ['scf=(NoDIIS)', 'int=(Acc2E=14)', 'checkfile=None', 'scf=(qc)', 'NoSymm', 'scf=(NDamp=30)', 'guess=INDO', 'scf=(Fermi)', 'scf=(Noincfock)', 'scf=(NoVarAcc)', 'all_attempted']; ",
output_errors,
)

Expand Down Expand Up @@ -476,7 +485,120 @@ def test_trsh_ess_job(self):
self.assertIn('scf=(NoVarAcc)', ess_trsh_methods)
self.assertIn('guess=INDO', ess_trsh_methods)

# Gaussian: test 9 - part 1
# 'MaxOptCycles', 'GL9999'
# Adding maxcycle=200 to opt
job_status = {'keywords': ['MaxOptCycles', 'GL9999']}
ess_trsh_methods = ['int=(Acc2E=14)']
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)
self.assertFalse(couldnt_trsh)
self.assertIn('opt=(maxcycle=200)', ess_trsh_methods)

# Gaussian: test 9 - part 2
# 'MaxOptCycles', 'GL9999'
# Adding RFO to opt
job_status = {'keywords': ['MaxOptCycles', 'GL9999']}
ess_trsh_methods = ['int=(Acc2E=14)', 'opt=(maxcycle=200)']
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)
self.assertFalse(couldnt_trsh)
self.assertIn('opt=(maxcycle=200)', ess_trsh_methods)
self.assertIn('opt=(RFO)', ess_trsh_methods)
self.assertIn('opt=(maxcycle=200,RFO)', trsh_keyword)

# Gaussian: test 9 - part 3
# 'MaxOptCycles', 'GL9999'
# Adding GDIIS to opt
# Removing RFO from opt
job_status = {'keywords': ['MaxOptCycles', 'GL9999']}
ess_trsh_methods = ['int=(Acc2E=14)', 'opt=(maxcycle=200)', 'opt=(RFO)']
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)
self.assertFalse(couldnt_trsh)
self.assertIn('opt=(maxcycle=200)', ess_trsh_methods)
self.assertIn('opt=(RFO)', ess_trsh_methods)
self.assertIn('opt=(GDIIS)', ess_trsh_methods)
self.assertIn('opt=(maxcycle=200,GDIIS)', trsh_keyword)

# Gaussian: test 9 - part 4
# 'MaxOptCycles', 'GL9999'
# Adding GEDIIS to opt
# Removing RFO from opt
# Removing GDIIS from opt
job_status = {'keywords': ['MaxOptCycles', 'GL9999']}
ess_trsh_methods = ['int=(Acc2E=14)', 'opt=(maxcycle=200)', 'opt=(RFO)', 'opt=(GDIIS)']
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)
self.assertFalse(couldnt_trsh)
self.assertIn('opt=(maxcycle=200)', ess_trsh_methods)
self.assertIn('opt=(RFO)', ess_trsh_methods)
self.assertIn('opt=(GDIIS)', ess_trsh_methods)
self.assertIn('opt=(GEDIIS)', ess_trsh_methods)
self.assertIn('opt=(maxcycle=200,GEDIIS)', trsh_keyword)

# Gaussian: test 9 - part 5
# 'MaxOptCycles', 'GL9999'
# Final test to ensure that it cannot troubleshoot the job further
job_status = {'keywords': ['MaxOptCycles', 'GL9999']}
ess_trsh_methods = ['int=(Acc2E=14)', 'opt=(maxcycle=200)', 'opt=(RFO)', 'opt=(GDIIS)', 'opt=(GEDIIS)']
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)
self.assertIn('all_attempted', ess_trsh_methods)
self.assertTrue(couldnt_trsh)

# Gaussian: test 10 - part 1
# 'GL123', 'DeltaX'
# Adding maxcycle=200 to irc
job_status = {'keywords': ['GL123', 'DeltaX']}
ess_trsh_methods = ['int=(Acc2E=14)']
job_type = 'irc'
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)
self.assertFalse(couldnt_trsh)
self.assertIn('irc=(maxcycle=200)', ess_trsh_methods)
self.assertIn('irc=(maxcycle=200)', trsh_keyword)

# Gaussian: test 10 - part 2
# 'GL123', 'DeltaX'
# Changing algorithm
job_status = {'keywords': ['GL123', 'DeltaX']}
ess_trsh_methods = ['int=(Acc2E=14)', 'irc=(maxcycle=200)']
job_type = 'irc'
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)
self.assertFalse(couldnt_trsh)
self.assertIn('irc=(maxcycle=200)', ess_trsh_methods)
self.assertIn('irc=(LQA)', ess_trsh_methods)
self.assertIn('irc=(maxcycle=200,LQA)', trsh_keyword)

# Gaussian: test 11
# 'NegEigenvalues', 'GL9999'
# Adding noeigen to opt
job_status = {'keywords': ['NegEigenvalues', 'GL9999']}
ess_trsh_methods = ['int=(Acc2E=14)']
job_type = 'opt'
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)
self.assertFalse(couldnt_trsh)
self.assertIn('opt=(noeigen)', ess_trsh_methods)


# Test Q-Chem
software = "qchem"
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