Révision 017c5dbc modules/calculation.py

b/modules/calculation.py
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                  "not found."
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        logger.error(err_msg)
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        raise FileNotFoundError(err_msg)
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    incar = ""
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    for i, inp_file in enumerate(inp_files):
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        file_name = inp_file.split("/")[-1]
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        if "INCAR" in file_name:
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            incar = Incar.from_file(inp_file)
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            incar["SYSTEM"] = proj_name+"_"+run_type
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            check_bak("INCAR")
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            incar.write_file("INCAR")
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            inp_files[i] = "INCAR"
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    for c, conf in enumerate(atms_list):


  		





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        subdir = f'{run_type}/conf_{c}/'


  		





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        os.mkdir(subdir)


  		





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        for inp_file in inp_files:


  		





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            file_name = inp_file.split("/")[-1]


  		





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            if file_name == "INCAR":


  		





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                copy("INCAR", subdir)


  		





  
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                incar.write_file(subdir+"INCAR")


  		





  
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            elif "KPOINTS" in file_name and "KPOINTS" != file_name:


  		





  
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                copy(inp_file, subdir+"KPOINTS")


  		





  
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            elif "POTCAR" in file_name and "POTCAR" != file_name:


  		





  
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                copy(inp_file, subdir+"POTCAR")


  		





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            else:


  		





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                copy(inp_file, subdir)


  		





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        if cell is not False and np.linalg.det(cell) != 0.0:


  		












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