V1

2025-12-07 13:56:33 +08:00
parent 49f54b04cd
commit c83985cd02
22 changed files with 2732 additions and 0 deletions
--- a/py/step1.py
+++ b/py/step1.py
@@ -0,0 +1,54 @@
+from pymatgen.core import Structure
+from pymatgen.core.periodic_table import Element, Specie
+from pymatgen.io.cif import CifWriter
+
+from crystal_2 import crystal
+import crystal_2
+import os
+import shutil
+from pymatgen.io.cif import CifWriter
+
+def read_files_check_basic(folder_path):
+    file_contents = []
+
+    if not os.path.exists(folder_path):
+        print(f"{folder_path} 文件夹不存在")
+        return file_contents
+
+    for filename in os.listdir(folder_path):
+        file_path = os.path.join(folder_path, filename)
+
+        if os.path.isfile(file_path):
+            try:
+                temp = crystal(file_path)
+                file_contents.append(temp)
+            except Exception as e:
+                print(e)
+            print(f"正在处理{filename}")
+            temp.check_basic()
+            if temp.check_basic_result:
+                if not "+" in temp.anion:
+                    target_folder = os.path.join("../data/after_step1",f"{temp.anion}")
+                    if not os.path.exists(target_folder):
+                        os.makedirs(target_folder)
+
+                    # 目标文件路径
+                    target_file_path = os.path.join(target_folder, filename)
+
+                    # 复制文件到目标文件夹
+                    shutil.copy(file_path, target_file_path)
+                    print(f"文件 {filename}通过基本筛选，已复制到 {target_folder}")
+                else:
+                    anions = temp.anion.split("+")
+                    for anion in anions:
+                        target_folder = os.path.join("../data/after_step1", f"{temp.anion}")
+                        target_folder = os.path.join(target_folder, anion)
+                        if not os.path.exists(target_folder):
+                            os.makedirs(target_folder)
+
+                        # 目标文件路径
+                        target_file_path = os.path.join(target_folder, filename)
+                        # 复制文件到目标文件夹
+                        shutil.copy(file_path, target_file_path)
+                        print(f"文件 {filename}通过基本筛选，已复制到 {target_folder}")
+read_files_check_basic("../data/input")