class QChemSCFErrorHandler(ErrorHandler):
"""
QChem ErrorHandler class that addresses SCF non-convergence.
"""
is_monitor = False
def __init__(self,
input_file="mol.qin",
output_file="mol.qout",
rca_gdm_thresh=1.0E-3,
scf_max_cycles=200):
"""
Initializes the error handler from a set of input and output files.
Args:
input_file (str): Name of the QChem input file.
output_file (str): Name of the QChem output file.
rca_gdm_thresh (float): The threshold for the prior scf algorithm.
If last deltaE is larger than the threshold try RCA_DIIS
first, else, try DIIS_GDM first.
scf_max_cycles (int): The max iterations to set to fix SCF failure.
"""
self.input_file = input_file
self.output_file = output_file
self.scf_max_cycles = scf_max_cycles
self.geom_max_cycles = geom_max_cycles
self.qcinp = QCInput.from_file(self.input_file)
self.outdata = None
self.errors = None
self.qchem_job = qchem_job
def check(self):
# Checks output file for errors.
self.outdata = QCOutput(self.output_file).data
self.errors = self.outdata.get("errors")
return len(self.errors) > 0
def correct(self):
print("This hasn't been implemented yet!")
return {"errors": self.errors, "actions": None}
class QChemErrorHandler(ErrorHandler):
"""
Master QChemErrorHandler class that handles a number of common errors
that occur during QChem runs.
"""
is_monitor = False
def __init__(self,
input_file="mol.qin",
output_file="mol.qout",
scf_max_cycles=200,
geom_max_cycles=200):
"""
Initializes the error handler from a set of input and output files.
Args:
input_file (str): Name of the QChem input file.
output_file (str): Name of the QChem output file.
scf_max_cycles (int): The max iterations to set to fix SCF failure.
geom_max_cycles (int): The max iterations to set to fix geometry
optimization failure.
"""
self.input_file = input_file
self.output_file = output_file
self.scf_max_cycles = scf_max_cycles
self.geom_max_cycles = geom_max_cycles
self.qcinp = QCInput.from_file(self.input_file)
self.outdata = None
self.errors = []
def check(self):
# Checks output file for errors.
self.outdata = QCOutput(self.output_file).data
self.errors = self.outdata.get("errors")
return len(self.errors) > 0
def correct(self):
backup({self.input_file, self.output_file})
actions = []
if "SCF_failed_to_converge" in self.errors:
# Check number of SCF cycles. If not set or less than scf_max_cycles,
# increase to that value and rerun. If already set, check if
# scf_algorithm is unset or set to DIIS, in which case set to RCA-DIIS.
# Otherwise, tell user to call SCF error handler and do nothing.
if self.qcinp.rem.get("max_scf_cycles") != str(
self.scf_max_cycles):
self.qcinp.rem["max_scf_cycles"] = self.scf_max_cycles
actions.append({"max_scf_cycles": self.scf_max_cycles})
elif self.qcinp.rem.get("scf_algorithm", "diis").lower() == "diis":
self.qcinp.rem["scf_algorithm"] = "rca_diis"
actions.append({"scf_algorithm": "rca_diis"})
if self.qcinp.rem.get("gen_scfman"):
self.qcinp.rem["gen_scfman"] = False
actions.append({"gen_scfman": False})
else:
print(
"More advanced changes may impact the SCF result. Use the SCF error handler"
)
elif "out_of_opt_cycles" in self.errors:
# Check number of opt cycles. If less than geom_max_cycles, increase
# to that value, set last geom as new starting geom and rerun.
if self.qcinp.rem.get(
"geom_opt_max_cycles") != self.geom_max_cycles:
self.qcinp.rem["geom_opt_max_cycles"] = self.geom_max_cycles
actions.append({"geom_max_cycles:": self.scf_max_cycles})
if len(self.outdata.get("energy_trajectory")) > 1:
if self.qcinp.molecule.spin_multiplicity != self.outdata.get(
"molecule_from_last_geometry").spin_multiplicity:
raise AssertionError('Multiplicities should match!')
if self.qcinp.molecule.charge != self.outdata.get(
"molecule_from_last_geometry").charge:
raise AssertionError('Charges should match!')
self.qcinp.molecule = self.outdata.get(
"molecule_from_last_geometry")
actions.append({"molecule": "molecule_from_last_geometry"})
else:
print(
"How do I get the geometry optimization converged when already at the maximum number of cycles?"
)
elif "unable_to_determine_lamda" in self.errors:
# Set last geom as new starting geom and rerun. If no opt cycles,
# use diff SCF strat? Diff initial guess? Change basis?
if len(self.outdata.get("energy_trajectory")) > 1:
if self.qcinp.molecule.spin_multiplicity != self.outdata.get(
"molecule_from_last_geometry").spin_multiplicity:
raise AssertionError('Multiplicities should match!')
if self.qcinp.molecule.charge != self.outdata.get(
"molecule_from_last_geometry").charge:
raise AssertionError('Charges should match!')
self.qcinp.molecule = self.outdata.get(
"molecule_from_last_geometry")
actions.append({"molecule": "molecule_from_last_geometry"})
elif self.qcinp.rem.get("scf_algorithm", "diis").lower() == "diis":
self.qcinp.rem["scf_algorithm"] = "rca_diis"
actions.append({"scf_algorithm": "rca_diis"})
if self.qcinp.rem.get("gen_scfman"):
self.qcinp.rem["gen_scfman"] = False
actions.append({"gen_scfman": False})
else:
print(
"Use a different initial guess? Perhaps a different basis?"
)
elif "linear_dependent_basis" in self.errors:
# DIIS -> RCA_DIIS. If already RCA_DIIS, change basis?
if self.qcinp.rem.get("scf_algorithm", "diis").lower() == "diis":
self.qcinp.rem["scf_algorithm"] = "rca_diis"
actions.append({"scf_algorithm": "rca_diis"})
if self.qcinp.rem.get("gen_scfman"):
self.qcinp.rem["gen_scfman"] = False
actions.append({"gen_scfman": False})
else:
print("Perhaps use a better basis?")
elif "failed_to_transform_coords" in self.errors:
# Check for symmetry flag in rem. If not False, set to False and rerun.
# If already False, increase threshold?
if not self.qcinp.rem.get("sym_ignore") or self.qcinp.rem.get(
"symmetry"):
self.qcinp.rem["sym_ignore"] = True
self.qcinp.rem["symmetry"] = False
actions.append({"sym_ignore": True})
actions.append({"symmetry": False})
else:
print("Perhaps increase the threshold?")
elif "input_file_error" in self.errors:
print(
"Something is wrong with the input file. Examine error message by hand."
)
return {"errors": self.errors, "actions": None}
elif "failed_to_read_input" in self.errors:
# Almost certainly just a temporary problem that will not be encountered again. Rerun job as-is.
actions.append({"rerun job as-is"})
elif "IO_error" in self.errors:
# Almost certainly just a temporary problem that will not be encountered again. Rerun job as-is.
actions.append({"rerun job as-is"})
elif "unknown_error" in self.errors:
print("Examine error message by hand.")
return {"errors": self.errors, "actions": None}
else:
# You should never get here. If correct is being called then errors should have at least one entry,
# in which case it should have been caught by the if/elifs above.
print(
"If you get this message, something has gone terribly wrong!")
return {"errors": self.errors, "actions": None}
os.rename(self.input_file, self.input_file + ".last")
self.qcinp.write_file(self.input_file)
return {"errors": self.errors, "actions": actions}