def converged(self):
"""Check if configuration is relaxed.
This is called when self.rundir[-1] is complete and not a constant volume job.
Convergence criteria is: at least 2 relaxation jobs are complete, and:
1) the last job completed with <= 3 ionic steps
or 2) the last two jobs had final E0 differ by less than
self.settings["nrg_convergence"]
"""
if len(self.rundir) >= 2:
if io.ionic_steps(self.rundir[-1]) <= 3:
return True
if self.settings["nrg_convergence"] != None:
if io.job_complete(self.rundir[-1]) and io.job_complete(
self.rundir[-2]):
osz_1 = io.Oszicar(os.path.join(self.rundir[-1],
"OSZICAR"))
osz_2 = io.Oszicar(os.path.join(self.rundir[-2],
"OSZICAR"))
if abs(osz_1.E[-1] -
osz_2.E[-1]) < self.settings["nrg_convergence"]:
return True
return False
def status(self):
""" Determine the status of a vasp relaxation series of runs. Individual runs in the series
are in directories labeled "run.0", "run.1", etc.
Returns a tuple: (status = "incomplete" or "complete" or "not_converging",
task = continuedir or "relax" or "constant" or None)
The first value is the status of the entire relaxation.
The second value is the current task, where 'continuedir' is the path to a
vasp job directory that is not yet completed, "relax" indicates another
volume relaxation job is required, and "constant" that a constant volume run is required.
"""
# check if all complete
if io.job_complete(self.finaldir):
return ("complete", None)
# check status of relaxation runs
self.update_rundir()
# if not yet started
if len(self.rundir) == 0:
return ("incomplete", "setup")
# if the latest run is complete:
if io.job_complete(self.rundir[-1]):
# if it is a final constant volume run
if io.get_incar_tag("SYSTEM", self.rundir[-1]) != None:
if io.get_incar_tag("NSW", self.rundir[-1]) == 0 and \
io.get_incar_tag("SYSTEM", self.rundir[-1]).split()[-1].strip().lower() == "final":
# if io.get_incar_tag("ISIF", self.rundir[-1]) == 2 and \
# io.get_incar_tag("NSW", self.rundir[-1]) == 0 and \
# io.get_incar_tag("ISMEAR", self.rundir[-1]) == -5:
return ("complete", None)
# elif constant volume run (but not the final one)
if io.get_incar_tag("ISIF", self.rundir[-1]) in [0, 1, 2]:
return ("incomplete", "constant")
# elif convergence criteria met
if self.converged():
return ("incomplete", "constant")
# elif not converging, return 'not_converging' error
if self.not_converging():
return ("not_converging", None)
# else continue relaxing
else:
return ("incomplete", "relax")
# elif not converging, return 'not_converging' error
elif self.not_converging():
return ("not_converging", None)
# else if the latest run is not complete, continue running it
return ("incomplete", self.rundir[-1])
def status(self):
""" Determine the status of a vasp relaxation series of runs. Individual runs in the series
are in directories labeled "run.0", "run.1", etc.
Returns a tuple: (status = "incomplete" or "complete" or "not_converging",
task = continuedir or "relax" or "constant" or None)
The first value is the status of the entire relaxation.
The second value is the current task, where 'continuedir' is the path to a
vasp job directory that is not yet completed, "relax" indicates another
volume relaxation job is required, and "constant" that a constant volume run is required.
"""
# check if all complete
if io.job_complete(self.finaldir):
return ("complete",None)
# check status of relaxation runs
self.update_rundir()
# if not yet started
if len(self.rundir) == 0:
return ("incomplete", "setup")
# if the latest run is complete:
if io.job_complete(self.rundir[-1]):
# if it is a final constant volume run
if io.get_incar_tag("SYSTEM", self.rundir[-1]) != None:
if io.get_incar_tag("NSW", self.rundir[-1]) == 0 and \
io.get_incar_tag("SYSTEM", self.rundir[-1]).split()[-1].strip().lower() == "final":
# if io.get_incar_tag("ISIF", self.rundir[-1]) == 2 and \
# io.get_incar_tag("NSW", self.rundir[-1]) == 0 and \
# io.get_incar_tag("ISMEAR", self.rundir[-1]) == -5:
return ("complete", None)
# elif constant volume run (but not the final one)
if io.get_incar_tag("ISIF", self.rundir[-1]) in [0,1,2]:
return ("incomplete", "constant")
# elif convergence criteria met
if self.converged():
return ("incomplete", "constant")
# elif not converging, return 'not_converging' error
if self.not_converging():
return ("not_converging", None)
# else continue relaxing
else:
return ("incomplete", "relax")
# elif not converging, return 'not_converging' error
elif self.not_converging():
return ("not_converging", None)
# else if the latest run is not complete, continue running it
return ("incomplete", self.rundir[-1])
def converged(self):
"""Check if configuration is relaxed.
This is called when self.rundir[-1] is complete and not a constant volume job.
Convergence criteria is: at least 2 relaxation jobs are complete, and:
1) the last job completed with <= 3 ionic steps
or 2) the last two jobs had final E0 differ by less than
self.settings["nrg_convergence"]
"""
if len(self.rundir) >= 2:
if io.ionic_steps(self.rundir[-1]) <= 3:
return True
if self.settings["nrg_convergence"] != None:
if io.job_complete(self.rundir[-1]) and io.job_complete(self.rundir[-2]):
o1 = io.Oszicar(os.path.join(self.rundir[-1],"OSZICAR"))
o2 = io.Oszicar(os.path.join(self.rundir[-2],"OSZICAR"))
if abs( o1.E[-1] - o2.E[-1]) < self.settings["nrg_convergence"]:
return True
return False