Révision 86cf3a38 modules/calculation.py

b/modules/calculation.py
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            prep_cp2k(inp_vars['isol_inp_file'], run_type, atms_list)
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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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        elif run_type == 'refinement':
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            prep_cp2k(inp_vars['refine_inp_file'], run_type, atms_list)
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    # elif: inp_vars['code'] == 'Other codes here'
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    if inp_vars['batch_q_sys'] == 'sge':


  		












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