koko/solidstate-tools
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

一些小修改

Browse Source
This commit is contained in:
koko
2025-11-19 12:23:17 +08:00
parent 95d719cc1e
commit 80ae03c8c1
25 changed files with 2291 additions and 17 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
corner-sharing/utils/CS_analyse.py
View File

@@ -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}")

2
corner-sharing/utils/analyze_env_st.py
View File

@@ -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")