Révision 96d422c7 modules/isolated.py

b/modules/isolated.py
163 163 
        logger.error(err_msg)
164 164 
        raise ValueError(err_msg)
165 165 
    run_calc('isolated', inp_vars, ase_atms_list)
166 
    finished_calcs, failed_calcs = check_finished_calcs('isolated',
166 
    logger.info("Finished the procedures for the isolated molecule section. ")
167 
    if inp_vars["batch_q_sys"]:
168 
        finished_calcs, failed_calcs = check_finished_calcs('isolated',
167 169 
                                                            inp_vars['code'])
168 
    conf_list = collect_confs(finished_calcs, inp_vars['code'], 'isolated',
170 
        conf_list = collect_confs(finished_calcs, inp_vars['code'], 'isolated',
169 171 
                              inp_vars['special_atoms'])
170 
    most_stable_conf = select_stable_confs(conf_list, 0)[0]
171 
    logger.info("Finished the procedures for the isolated molecule section. "
172 
                f"Most stable conformers is {most_stable_conf.info['id']}, "
173 
                f"with a total energy of {most_stable_conf.info['energy']} eV.")
172 
        most_stable_conf = select_stable_confs(conf_list, 0)[0]
173 

  		





  
  174
  
    
        logger.info(f"Most stable conformers is {most_stable_conf.info['iso']},"


  		





  
  175
  
    
                    f" with a total energy of {most_stable_conf.info['energy']}"


  		





  
  176
  
    
                    f" eV.")


  		












Formats disponibles :
  Unified diff