def check(self):
# Checks output file for errors.
self.outdata = QcOutput(self.output_file).data
self.qcinp = QcInput.from_file(self.input_file)
self.error_step_id = None
self.errors = None
self.fix_step = None
for i, od in enumerate(self.outdata):
if od["has_error"]:
self.error_step_id = i
self.fix_step = self.qcinp.jobs[i]
self.errors = sorted(list(set(od["errors"])))
return True
return False
def _set_qchem_memory(self, qcinp=None):
if not qcinp:
qcinp = QcInput.from_file(self.input_file)
if "PBS_JOBID" in os.environ:
if "hopque" in os.environ["PBS_JOBID"]:
# on Hopper
for j in qcinp.jobs:
if self.current_command_name == "general":
if self.large_static_mem:
j.set_memory(total=1100, static=300)
else:
j.set_memory(total=1100, static=100)
elif self.current_command_name == "half_cpus":
if self.large_static_mem:
j.set_memory(total=2200, static=500)
else:
j.set_memory(total=2200, static=100)
elif self.current_command_name == "openmp":
if self.large_static_mem:
j.set_memory(total=28000, static=10000)
else:
j.set_memory(total=28000, static=3000)
elif "edique" in os.environ["PBS_JOBID"]:
# on Edison
for j in qcinp.jobs:
if self.current_command_name == "general":
if self.large_static_mem:
j.set_memory(total=2500, static=500)
else:
j.set_memory(total=2500, static=100)
elif self.current_command_name == "half_cpus":
if self.large_static_mem:
j.set_memory(total=5000, static=1000)
else:
j.set_memory(total=5000, static=200)
elif self.current_command_name == "openmp":
if self.large_static_mem:
j.set_memory(total=60000, static=20000)
else:
j.set_memory(total=60000, static=5000)
qcinp.write_file(self.input_file)
