koko/solidstate-tools
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一些小修改

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koko
2025-11-19 12:23:17 +08:00
parent 95d719cc1e
commit 80ae03c8c1
25 changed files with 2291 additions and 17 deletions
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2
MSD/main.py
View File

@@ -1,7 +1,7 @@
from utils.MSD import *
if __name__ == '__main__':
# file_path_li = 'data/msd_li.dat'
# file_path_li = 'raw/msd_li.dat'
# final_msd = plot_and_get_final_msd(file_path_li, ion_name='Li⁺')
num_li_ions = 144 # !! 请务必用您体系的真实值替换此示例值 !!

2
MSD/utils/con2.py
View File

@@ -234,7 +234,7 @@ if __name__ == "__main__":
# 检查文件是否存在
msd_path = os.path.join(folder_path, "msd_li.dat")
data_path = os.path.join(folder_path, "LYC.data")
data_path = os.path.join(folder_path, "LYC.raw")
if not os.path.exists(msd_path):
print(f" 跳过：缺少{msd_path}")
continue