Révision 07edc24f modules/calculation.py

b/modules/calculation.py
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    os.mkdir(run_type)
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    # Prepare directories and files for relevant code.


  		





  
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    input_files = {'isolated': 'isol_inp_file', 'screening': 'screen_inp_file',


  		





  
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                   'refinement': 'refine_inp_file', }


  		





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


  		





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        if run_type == 'isolated':


  		





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


  		





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                      inp_vars['project_name'])


  		





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        elif run_type == 'screening':


  		





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            prep_cp2k(inp_vars['screen_inp_file'], run_type, atms_list,


  		





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                      inp_vars['project_name'])


  		





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        elif run_type == 'refinement':


  		





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            prep_cp2k(inp_vars['refine_inp_file'], run_type, atms_list,


  		





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                      inp_vars['project_name'])


  		





  
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        prep_cp2k(inp_vars[input_files[run_type]], run_type, atms_list,


  		





  
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                  inp_vars['project_name'])


  		





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


  		





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    # Submit/run Jobs


  		












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