Révision 695dcff8 modules/calculation.py

b/modules/calculation.py
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        logger.warning("'COORD_FILE_NAME' not specified on CP2K input. Using\n"
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                       "default name 'coord.xyz'. A new CP2K input file with "
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                       "the 'COORD_FILE_NAME' variable is created. If there\n"
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                       "is a name conflict the old file will be backed up")
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                       "is a name conflict the old file will be backed up.")
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        force_eval.SUBSYS.TOPOLOGY.Coord_file_name = 'coord.xyz'
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        print(inp_file.split('/')[-1])
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        check_bak(inp_file.split('/')[-1])
......
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        subm_jobs.append(qsub(sub_script, name=job_name))
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        os.chdir(init_dir)
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    logger.info('All jobs have been submitted, waiting them to finish')


  		





  
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    logger.info('All jobs have been submitted, waiting them to finish.')


  		





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    while not all([stat == 'f' for stat in get_jobs_status_sge(subm_jobs)]):


  		





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        sleep(30)


  		





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    logger.info('All jobs have finished')


  		





  
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    logger.info('All jobs have finished.')


  		





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def sub_lsf(run_type, sub_script, max_qw, name):


  		





  ......




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    if inp_vars['batch_q_sys']:


  		





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        logger.info(f"Running {run_type} calculation with {inp_vars['code']} on"


  		





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                    f" {inp_vars['batch_q_sys']}")


  		





  
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                    f" {inp_vars['batch_q_sys']}.")


  		





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    else:


  		





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        logger.info(f"Doing a dry run of {run_type}")


  		





  
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        logger.info(f"Doing a dry run of {run_type}.")


  		





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    check_bak(run_type)


  		





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    os.mkdir(run_type)


  		





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    if inp_vars['code'] == 'cp2k':


  		












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