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]))