def check(self):
incar = Incar.from_file("INCAR")
is_npt = incar.get("MDALGO") == 3
if not is_npt:
return False
outcar = Outcar("OUTCAR")
patterns = {"MDALGO": "MDALGO\s+=\s+([\d]+)"}
outcar.read_pattern(patterns=patterns)
if outcar.data["MDALGO"] == [['3']]:
return False
else:
return True
def check(self):
incar = Incar.from_file("INCAR")
is_npt = incar.get("MDALGO") == 3
if not is_npt:
return False
outcar = Outcar("OUTCAR")
patterns = {"MDALGO": "MDALGO\s+=\s+([\d]+)"}
outcar.read_pattern(patterns=patterns)
if outcar.data["MDALGO"] == [['3']]:
return False
else:
return True
def check(self):
"""
Check for error.
"""
incar = Incar.from_file("INCAR")
is_npt = incar.get("MDALGO") == 3
if not is_npt:
return False
outcar = Outcar("OUTCAR")
patterns = {"MDALGO": r"MDALGO\s+=\s+([\d]+)"}
outcar.read_pattern(patterns=patterns)
if outcar.data["MDALGO"] == [["3"]]:
return False
return True
def check(self):
if self.wall_time:
run_time = datetime.datetime.now() - self.start_time
total_secs = run_time.total_seconds()
outcar = Outcar("OUTCAR")
if not self.electronic_step_stop:
# Determine max time per ionic step.
outcar.read_pattern({"timings": "LOOP\+.+real time(.+)"},
postprocess=float)
time_per_step = np.max(outcar.data.get('timings')) or 0
else:
# Determine max time per electronic step.
outcar.read_pattern({"timings": "LOOP:.+real time(.+)"},
postprocess=float)
time_per_step = np.max(outcar.data['timings']) or 0
# If the remaining time is less than average time for 3
# steps or buffer_time.
time_left = self.wall_time - total_secs
if time_left < max(time_per_step * 3, self.buffer_time):
return True
return False
