一些小修改

corner-sharing/0923_CS.py

@@ -82,7 +82,7 @@ def process_cif_folder(cif_folder_path: str, output_csv_path: str):
 if __name__ == "__main__":
     # ----- 参数配置 -----
     # 请将此路径修改为您存放CIF文件的文件夹的实际路径
-    CIF_DIRECTORY = "data/0921"
+    CIF_DIRECTORY = "raw/0921"
 
     # 输出的CSV文件名
     OUTPUT_CSV = "corner_sharing_results.csv"

corner-sharing/utils/CS_analyse.py

@@ -349,7 +349,7 @@ def check_only_corner_sharing(sharing_results: Dict[str, Dict[str, int]]) -> int
     else:
         return 0  # 没有任何共享关系，也返回 0
 
-# structure = Structure.from_file("../data/0921/wjy_001.cif")
+# structure = Structure.from_file("../raw/0921/wjy_001.cif")
 # a = CS_catulate(structure,notice=True)
 # b = CS_count(structure,a)
 # print(f"{a}\n{b}")

corner-sharing/utils/analyze_env_st.py

@@ -205,6 +205,6 @@ def export_envs(envlist, sp='Li', envtype='both', fname=None):
             f.write("Site index " + str(index) + ": " + str(i) + '\n')
 
 
-# struct = Structure.from_file("../data/0921/wjy_475.cif")
+# struct = Structure.from_file("../raw/0921/wjy_475.cif")
 # site_info = extract_sites(struct, envtype="both")
 # export_envs(site_info, sp="Li", envtype="both")