def run(self):
""" Setup input files, run a vasp relaxation, and report results """
# construct the Relax object
relaxation = vasp.Relax(self.calcdir, self.run_settings())
# check the current status
(status, task) = relaxation.status()
if status == "complete":
print "Status:", status
sys.stdout.flush()
# mark job as complete in db
if self.auto:
try:
pbs.complete_job()
except (pbs.PBSError, pbs.JobDBError, pbs.EligibilityError) as e:
print str(e)
sys.stdout.flush()
# write results to output.VASP
self.report()
return
elif status == "not_converging":
print "Status:", status
print "Returning"
sys.stdout.flush()
return
elif status == "incomplete":
if task == "setup":
self.setup()
(status, task) = relaxation.run()
else:
raise vaspwrapper.VaspWrapperError("unexpected relaxation status: '" + status + "' and task: '" + task + "'")
sys.stdout.flush()
# once the run is done, update database records accordingly
if status == "not_converging":
# mark error
if self.auto:
try:
pbs.error_job("Not converging")
except (pbs.PBSError, pbs.JobDBError) as e:
print str(e)
sys.stdout.flush()
print "Not Converging!"
sys.stdout.flush()
# print a local settings file, so that the run_limit can be extended if the
# convergence problems are fixed
try:
os.makedirs(os.path.join(self.configdir, "settings", self.casm_settings["curr_calctype"]))
except:
pass
settingsfile = os.path.join(self.configdir, "settings", self.casm_settings["curr_calctype"], "relax.json")
vaspwrapper.write_settings(self.settings, settingsfile)
print "Writing:", settingsfile
print "Edit the 'run_limit' property if you wish to continue."
sys.stdout.flush()
return
elif status == "complete":
# mark job as complete in db
if self.auto:
try:
pbs.complete_job()
except (pbs.PBSError, pbs.JobDBError, pbs.EligibilityError) as e:
print str(e)
sys.stdout.flush()
# write results to output.VASP
self.report()
else:
raise vaspwrapper.VaspWrapperError("vasp relaxation complete with unexpected status: '" + status + "' and task: '" + task + "'")
sys.stdout.flush()
def run(self):
""" Setup input files, run a vasp convergence, and report results """
# construct the Relax object
convergence = vasp.Converge(self.calcdir, self.run_settings(), convtype=self.convtype)
# check the current status
(status, task) = convergence.status()
if status == "complete":
print "Status:", status
sys.stdout.flush()
# mark job as complete in db
if self.auto:
try:
pbs.complete_job()
except (pbs.PBSError, pbs.JobDBError, pbs.EligibilityError) as e:
print str(e)
sys.stdout.flush()
###<HERE>###
# write results to output.VASP
self.report()
return
elif status == "not_converging":
print "Status:", status
print "Returning"
sys.stdout.flush()
return
elif status == "incomplete":
if task == "setup":
self.setup()
(status, task) = relaxation.run()
else:
raise vaspwrapper.VaspWrapperError("unexpected relaxation status: '" + status + "' and task: '" + task + "'")
sys.stdout.flush()
# once the run is done, update database records accordingly
if status == "not_converging":
# mark error
if self.auto:
try:
pbs.error_job("Not converging")
except (pbs.PBSError, pbs.JobDBError) as e:
print str(e)
sys.stdout.flush()
print "Not Converging!"
sys.stdout.flush()
# print a local settings file, so that the run_limit can be extended if the
# convergence problems are fixed
try:
os.makedirs(os.path.join(self.configdir, "settings", self.casm_settings["curr_calctype"]))
except:
pass
settingsfile = os.path.join(self.configdir, "settings", self.casm_settings["curr_calctype"], "relax.json")
vaspwrapper.write_settings(self.settings, settingsfile)
print "Writing:", settingsfile
print "Edit the 'run_limit' property if you wish to continue."
sys.stdout.flush()
return
elif status == "complete":
# mark job as complete in db
if self.auto:
try:
pbs.complete_job()
except (pbs.PBSError, pbs.JobDBError, pbs.EligibilityError) as e:
print str(e)
sys.stdout.flush()
# write results to output.VASP
self.report()
else:
raise vaspwrapper.VaspWrapperError("vasp relaxation complete with unexpected status: '" + status + "' and task: '" + task + "'")
sys.stdout.flush()
def run(self):
""" Setup input files, run a vasp relaxation, and report results """
# construct the Relax object
relaxation = vasp.Relax(self.calcdir, self.run_settings())
# check the current status
(status, task) = relaxation.status()
if status == "complete":
print "Status:", status
sys.stdout.flush()
# mark job as complete in db
if self.auto:
try:
pbs.complete_job()
except (pbs.PBSError, pbs.JobDBError, pbs.EligibilityError) as e:
print str(e)
sys.stdout.flush()
# write results to properties.calc.json
self.finalize()
return
elif status == "not_converging":
print "Status:", status
self.report_status("failed","run_limit")
print "Returning"
sys.stdout.flush()
return
elif status == "incomplete":
if task == "setup":
self.setup()
self.report_status("started")
(status, task) = relaxation.run()
else:
self.report_status("failed","unknown")
raise vaspwrapper.VaspWrapperError("unexpected relaxation status: '" + status + "' and task: '" + task + "'")
sys.stdout.flush()
# once the run is done, update database records accordingly
if status == "not_converging":
# mark error
if self.auto:
try:
pbs.error_job("Not converging")
except (pbs.PBSError, pbs.JobDBError) as e:
print str(e)
sys.stdout.flush()
print "Not Converging!"
sys.stdout.flush()
self.report_status("failed","run_limit")
# print a local settings file, so that the run_limit can be extended if the
# convergence problems are fixed
config_set_dir = self.casm_directories.configuration_calc_settings_dir(self.configname, self.clex)
try:
os.makedirs(config_set_dir)
except:
pass
settingsfile = os.path.join(config_set_dir, "relax.json")
vaspwrapper.write_settings(self.settings, settingsfile)
print "Writing:", settingsfile
print "Edit the 'run_limit' property if you wish to continue."
sys.stdout.flush()
return
elif status == "complete":
# mark job as complete in db
if self.auto:
try:
pbs.complete_job()
except (pbs.PBSError, pbs.JobDBError, pbs.EligibilityError) as e:
print str(e)
sys.stdout.flush()
# write results to properties.calc.json
self.finalize()
else:
self.report_status("failed","unknown")
raise vaspwrapper.VaspWrapperError("vasp relaxation complete with unexpected status: '" + status + "' and task: '" + task + "'")
sys.stdout.flush()