def _readout(self):
timeout = 0
not_found = False
while True:
timeout += 1
time.sleep(config['wait_for_gamess_output'])
if timeout % config['maximum_times_to_recheck'] == 0:
not_found = True
lg.warning('Final energy not found for file {}... '
'Do something!!'.format(self._inout_out_path))
if not os.path.exists(self._inout_out_path): continue
find = find_in_file(self._inout_out_path,
config['well_finished_strings'],
reverse=True)
if find[1] and find[2] and find[3]:
if not_found:
lg.warning('Final energy for file {} found!!'
.format(self._inout_out_path))
if abs(float(find[1].split()[5])) < float(b'0.0E-8'):
msg = 'Energy in Gamess is almost zero: {:f}'.\
format(float(find[1].split()[5]))
lg.critical(msg)
raise(RuntimeError(msg))
return (float(find[1].split()[5]),
float(find[2].split()[6]), float(find[3].split()[2]))
def _readout(self):
timeout = 0
not_found = False
while True:
timeout += 1
time.sleep(__class__._config['dormi'])
if timeout % __class__._config['timeout_max'] == 0:
not_found = True
lg.warning('Final energy not found for file {}... Do something!!'
.format(self._inout_out_path))
if not os.path.exists(self._inout_out_path): continue
find = find_in_file(self._inout_out_path,
__class__._config['well_finished_strings'],
reverse=True)
if find[1] and find[2] and find[3]:
if not_found:
lg.warning('Final energy for file {} found!!'
.format(self._inout_out_path))
if abs(float(find[1].split()[5])) < float(b'0.0E-8'):
print('Problem with energy in GAMESS',
float(find[1].split()[5]))
exit()
return (float(find[1].split()[5]),
float(find[2].split()[6]), float(find[3].split()[2]))
