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0.1.164

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guanjihuan 2025-03-10 21:32:09 +08:00
parent 97ca5682fe
commit 2e41f23588
3 changed files with 17 additions and 2 deletions
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2
PyPI/setup.cfg
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@ -1,7 +1,7 @@
[metadata]
# replace with your username:
name = guan
version = 0.1.163
version = 0.1.164
author = guanjihuan
author_email = guanjihuan@163.com
description = An open source python package

2
PyPI/src/guan.egg-info/PKG-INFO
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@ -1,6 +1,6 @@
Metadata-Version: 2.2
Name: guan
Version: 0.1.163
Version: 0.1.164
Summary: An open source python package
Home-page: https://py.guanjihuan.com
Author: guanjihuan

15
PyPI/src/guan/functions_using_objects_of_custom_classes.py
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@ -1,5 +1,20 @@
# functions_using_objects_of_custom_classes
# 将原子对象列表转出原子字典列表
def convert_atom_object_list_to_atom_dict_list(atom_object_list):
atom_dict_list = []
for atom_object in atom_object_list:
atom_dict = {
'name': atom_object.name,
'index': atom_object.index,
'x': atom_object.x,
'y': atom_object.y,
'z': atom_object.z,
'energy': atom_object.energy,
}
atom_dict_list.append(atom_dict)
return atom_dict_list
# 从原子对象列表中获取 (x, y) 坐标数组
def get_coordinate_array_from_atom_object_list(atom_object_list):
coordinate_array = []