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calc—_v1

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koko
2025-12-07 15:22:36 +08:00
parent 35a4bf640f
commit b9da6d9592
6 changed files with 462 additions and 151 deletions
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33
py/step1.py
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@@ -1,12 +1,11 @@
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 = []
@@ -24,25 +23,38 @@ def read_files_check_basic(folder_path):
file_contents.append(temp)
except Exception as e:
print(e)
continue # 如果出错跳过当前循环，避免temp未定义报错
print(f"正在处理{filename}")
temp.check_basic()
if temp.check_basic_result:
# 获取不带后缀的文件名，用于创建同名文件夹
file_base_name = os.path.splitext(filename)[0]
if not "+" in temp.anion:
target_folder = os.path.join("../data/after_step1",f"{temp.anion}")
# 单一阴离子情况
# 路径变为: ../data/after_step1/Anion/FileBaseName/
base_anion_folder = os.path.join("../data/after_step1", f"{temp.anion}")
target_folder = os.path.join(base_anion_folder, file_base_name)
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}")
print(f"文件 {filename}通过基本筛选,已复制到 {target_folder}")
else:
# 混合阴离子情况
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)
# 路径变为: ../data/after_step1/AnionCombination/Anion/FileBaseName/
base_group_folder = os.path.join("../data/after_step1", f"{temp.anion}")
base_anion_folder = os.path.join(base_group_folder, anion)
target_folder = os.path.join(base_anion_folder, file_base_name)
if not os.path.exists(target_folder):
os.makedirs(target_folder)
@@ -50,5 +62,8 @@ def read_files_check_basic(folder_path):
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")
print(f"文件 {filename}通过基本筛选,已复制到 {target_folder}")
if __name__ == "__main__":
read_files_check_basic("../data/input")