Révision a5f73b4c modules/calculation.py

b/modules/calculation.py
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                       "the 'COORD_FILE_NAME' variable is created and older "
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                       "file is backed up with the following name:")
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        force_eval.SUBSYS.TOPOLOGY.Coord_file_name = 'coord.xyz'
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        check_bak(inp_file)


  		





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        cp2k.write_input_file(inp_file)


  		





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  ......




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


  		





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    check_bak(run_type)


  		





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    os.mkdir(run_type)


  		





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    if run_type == 'isolated':


  		





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


  		





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            prep_cp2k(inp_vars['isol_inp_file'], run_type, atms_list)


  		





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        # elif: inp_vars['code'] == 'Other codes here'


  		





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    # elif run_type == 'screening':


  		





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    # elif run_type == 'refinement':


  		





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


  		





  
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        prep_cp2k(inp_vars['isol_inp_file'], run_type, atms_list)


  		





  
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    # elif: inp_vars['code'] == 'Other codes here'


  		





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    submit(run_type, inp_vars['batch_q_sys'], inp_vars['subm_script'],


  		





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           inp_vars['max_qw'], inp_vars['project_name'])


  		












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