20 lines
606 B
Python
20 lines
606 B
Python
from utils.MSD import *
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if __name__ == '__main__':
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# file_path_li = 'data/msd_li.dat'
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# final_msd = plot_and_get_final_msd(file_path_li, ion_name='Li⁺')
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num_li_ions = 144 # !! 请务必用您体系的真实值替换此示例值 !!
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# 调用新函数
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# 它会自动从 log.lammps 读取温度和体积
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results = calculate_conductivity_from_msd(
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msd_file_path='data/700K/msd_li.dat',
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log_file_path='data/700K/log.lammps',
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ion_name='Li⁺',
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charge=1,
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num_ions=num_li_ions,
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fit_start_fraction=0.0,
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fit_end_fraction=1.0
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)
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