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0.1.181

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guanjihuan
2025-07-10 16:14:06 +08:00
parent 8f0bae617d
commit e65ea73992
10 changed files with 183 additions and 149 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 = 0.1.179
version = 0.1.181
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: 2.4
Name: guan
Version: 0.1.179
Version: 0.1.181
Summary: An open source python package
Home-page: https://py.guanjihuan.com
Author: guanjihuan

3
PyPI/src/guan.egg-info/SOURCES.txt
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@@ -8,14 +8,11 @@ src/guan/Hamiltonian_of_examples.py
src/guan/__init__.py
src/guan/band_structures_and_wave_functions.py
src/guan/basic_functions.py
src/guan/custom_classes.py
src/guan/data_processing.py
src/guan/decorators.py
src/guan/density_of_states.py
src/guan/deprecated.py
src/guan/figure_plotting.py
src/guan/file_reading_and_writing.py
src/guan/functions_using_objects_of_custom_classes.py
src/guan/machine_learning.py
src/guan/others.py
src/guan/quantum_transport.py

3
PyPI/src/guan/__init__.py
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@@ -14,7 +14,4 @@ from .figure_plotting import *
from .data_processing import *
from .decorators import *
from .others import *
from .custom_classes import *
from .functions_using_objects_of_custom_classes import *
from .deprecated import *
statistics_of_guan_package()

11
PyPI/src/guan/custom_classes.py
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@@ -1,11 +0,0 @@
# Module: custom_classes
# 原子类
class Atom:
def __init__(self, name='atom', index=0, x=0, y=0, z=0, energy=0):
self.name = name
self.index = index
self.x = x
self.y = y
self.z = z
self.energy = energy

45
PyPI/src/guan/data_processing.py
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@@ -11,7 +11,7 @@ def logging_with_day_and_time(content='', filename='time_logging', file_format='
else:
f2.write(datetime_today+' '+datetime_time+' '+content+'\n')
# 使用该函数获取函数计算时间（秒）
# 使用该函数运行某个函数并获取函数计算时间（秒）
def timer(function_name, *args, **kwargs):
import time
start = time.time()
@@ -20,13 +20,54 @@ def timer(function_name, *args, **kwargs):
print(f"Running time of {function_name.__name__}: {end - start} seconds")
return result
# 使用该函数实现 try except 结构
# 使用该函数运行某个函数并实现 try-except-pass 结构
def try_except(function_name, *args, **kwargs):
try:
return function_name(*args, **kwargs)
except:
pass
# 循环一个参数计算某个函数，并返回计算结果的数组
def loop_calculation_with_one_parameter(function_name, parameter_array):
import numpy as np
result_array = []
for parameter in parameter_array:
result = function_name(parameter)
result_array.append(result)
result_array = np.array(result_array)
return result_array
# 循环两个参数计算某个函数，并返回计算结果的数组
def loop_calculation_with_two_parameters(function_name, parameter_array_1, parameter_array_2):
import numpy as np
result_array = np.zeros((len(parameter_array_2), len(parameter_array_1)))
i1 = 0
for parameter_1 in parameter_array_1:
i2 = 0
for parameter_2 in parameter_array_2:
result = function_name(parameter_1, parameter_2)
result_array[i2, i1] = result
i2 += 1
i1 += 1
return result_array
# 循环三个参数计算某个函数，并返回计算结果的数组
def loop_calculation_with_three_parameters(function_name, parameter_array_1, parameter_array_2, parameter_array_3):
import numpy as np
result_array = np.zeros((len(parameter_array_3), len(parameter_array_2), len(parameter_array_1)))
i1 = 0
for parameter_1 in parameter_array_1:
i2 = 0
for parameter_2 in parameter_array_2:
i3 = 0
for parameter_3 in parameter_array_3:
result = function_name(parameter_1, parameter_2, parameter_3)
result_array[i3, i2, i1] = result
i3 += 1
i2 += 1
i1 += 1
return result_array
# 打印数组
def print_array(array, line_break=0):
if line_break == 0:

45
PyPI/src/guan/deprecated.py
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@@ -1,45 +0,0 @@
# Module: deprecated
def make_sh_file(sh_filename='a', command_line='python a.py', cpu_num=1, task_name='task', cd_dir=0):
import guan
print('Warning: The current function name has been deprecated, which will be deleted in the future version. Please change it into guan.make_sh_file_for_qsub().')
guan.make_sh_file_for_qsub(sh_filename=sh_filename, command_line=command_line, cpu_num=cpu_num, task_name=task_name, cd_dir=cd_dir)
def plot_without_starting_fig(plt, fig, ax, x_array, y_array, xlabel='x', ylabel='y', title='', fontsize=20, style='', y_min=None, y_max=None, linewidth=None, markersize=None, color=None, fontfamily='Times New Roman'):
import guan
print('Warning: The current function name has been deprecated, which will be deleted in the future version. Please change it into guan.plot_without_starting_fig_ax().')
guan.plot_without_starting_fig_ax(plt, fig, ax, x_array, y_array, xlabel=xlabel, ylabel=ylabel, title=title, fontsize=fontsize, style=style, y_min=y_min, y_max=y_max, linewidth=linewidth, markersize=markersize, color=color, fontfamily=fontfamily)
def draw_dots_and_lines_without_starting_fig(plt, fig, ax, coordinate_array, draw_dots=1, draw_lines=1, max_distance=1, line_style='-k', linewidth=1, dot_style='ro', markersize=3):
import guan
print('Warning: The current function name has been deprecated, which will be deleted in the future version. Please change it into guan.draw_dots_and_lines_without_starting_fig_ax().')
guan.draw_dots_and_lines_without_starting_fig_ax(plt, fig, ax, coordinate_array, draw_dots=draw_dots, draw_lines=draw_lines, max_distance=max_distance, line_style=line_style, linewidth=linewidth, dot_style=dot_style, markersize=markersize)
def get_days_of_the_current_month(str_or_datetime='str'):
import guan
print('Warning: The current function name has been deprecated, which will be deleted in the future version. Please change it into guan.get_date_array_of_the_current_month().')
date_array = guan.get_date_array_of_the_current_month(str_or_datetime=str_or_datetime)
return date_array
def get_days_of_the_last_month(str_or_datetime='str'):
import guan
print('Warning: The current function name has been deprecated, which will be deleted in the future version. Please change it into guan.get_date_array_of_the_last_month().')
date_array = guan.get_date_array_of_the_last_month(str_or_datetime=str_or_datetime)
return date_array
def get_days_of_the_month_before_last(str_or_datetime='str'):
import guan
print('Warning: The current function name has been deprecated, which will be deleted in the future version. Please change it into guan.get_date_array_of_the_month_before_last().')
date_array = guan.get_date_array_of_the_month_before_last(str_or_datetime=str_or_datetime)
return date_array
def pdf_to_text(pdf_path):
import guan
print('Warning: The current function name has been deprecated, which will be deleted in the future version. Please change it into guan.pdf_to_text_with_pdfminer3k().')
content = guan.pdf_to_text_with_pdfminer3k(pdf_path)
return content
def statistics_with_day_and_time(content='', filename='time_logging', file_format='.txt'):
import guan
print('Warning: The current function name has been deprecated, which will be deleted in the future version. Please change it into guan.logging_with_day_and_time().')
guan.logging_with_day_and_time(content=content, filename=filename, file_format=file_format)

79
PyPI/src/guan/functions_using_objects_of_custom_classes.py
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@@ -1,79 +0,0 @@
# Module: functions_using_objects_of_custom_classes
# 将原子对象列表转成多个独立列表
def convert_atom_object_list_to_multiple_lists(atom_object_list):
name_list = []
index_list = []
x_list = []
y_list = []
z_list = []
energy_list = []
for atom_object in atom_object_list:
name_list.append(atom_object.name)
index_list.append(atom_object.index)
x_list.append(atom_object.x)
y_list.append(atom_object.y)
z_list.append(atom_object.z)
energy_list.append(atom_object.energy)
return name_list, index_list, x_list, y_list, z_list, energy_list
# 将原子对象列表转成原子字典列表
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 = []
for atom in atom_object_list:
x = atom.x
y = atom.y
coordinate_array.append([x, y])
return coordinate_array
# 从原子对象列表中获取 x 和 y 的最大值和最小值
def get_max_min_x_y_from_atom_object_list(atom_object_list):
import guan
coordinate_array = guan.get_coordinate_array_from_atom_object_list(atom_object_list)
x_array = []
for coordinate in coordinate_array:
x_array.append(coordinate[0])
y_array = []
for coordinate in coordinate_array:
y_array.append(coordinate[1])
max_x = max(x_array)
min_x = min(x_array)
max_y = max(y_array)
min_y = min(y_array)
return max_x, min_x, max_y, min_y
# 从原子对象列表中获取满足坐标条件的索引
def get_index_via_coordinate_from_atom_object_list(atom_object_list, x=0, y=0, z=0, eta=1e-3):
for atom in atom_object_list:
x_i = atom.x
y_i = atom.y
z_i = atom.z
index = atom.index
if abs(x-x_i)<eta and abs(y-y_i)<eta and abs(z-z_i)<eta:
return index
# 根据原子对象列表来初始化哈密顿量
def initialize_hamiltonian_from_atom_object_list(atom_object_list):
import numpy as np
import guan
dim = guan.dimension_of_array(atom_object_list[0].energy)
num = len(atom_object_list)
hamiltonian = np.zeros((dim*num, dim*num))
for i0 in range(num):
hamiltonian[i0*dim+0:i0*dim+dim, i0*dim+0:i0*dim+dim] = atom_object_list[i0].energy
return hamiltonian

140
PyPI/src/guan/others.py
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@@ -1147,7 +1147,7 @@ def statistics_of_guan_package(function_name=None):
except:
pass
# Guan软件包升级检查和提示（如果无法连接或者版本为最新，那么均没有提示）
# Guan软件包升级检查和提示（对于无法连接或者版本为最新的情况，检查结果都没有提示）
def notification_of_upgrade(timeout=5):
try:
import guan
@@ -1157,4 +1157,140 @@ def notification_of_upgrade(timeout=5):
if latest_version != current_version:
print('升级提示：您当前使用的版本是 guan-'+current_version+'，目前已经有最新版本 guan-'+latest_version+'。您可以通过以下命令对软件包进行升级：pip install --upgrade guan -i https://pypi.python.org/simple 或 pip install --upgrade guan')
except:
pass
pass
# --- 自定义类和使用自定义类的函数 custom classes and functions using objects of custom classes ---
# 原子类
class Atom:
def __init__(self, name='atom', index=0, x=0, y=0, z=0, energy=0):
self.name = name
self.index = index
self.x = x
self.y = y
self.z = z
self.energy = energy
# 将原子对象列表转成多个独立列表
def convert_atom_object_list_to_multiple_lists(atom_object_list):
name_list = []
index_list = []
x_list = []
y_list = []
z_list = []
energy_list = []
for atom_object in atom_object_list:
name_list.append(atom_object.name)
index_list.append(atom_object.index)
x_list.append(atom_object.x)
y_list.append(atom_object.y)
z_list.append(atom_object.z)
energy_list.append(atom_object.energy)
return name_list, index_list, x_list, y_list, z_list, energy_list
# 将原子对象列表转成原子字典列表
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 = []
for atom in atom_object_list:
x = atom.x
y = atom.y
coordinate_array.append([x, y])
return coordinate_array
# 从原子对象列表中获取 x 和 y 的最大值和最小值
def get_max_min_x_y_from_atom_object_list(atom_object_list):
import guan
coordinate_array = guan.get_coordinate_array_from_atom_object_list(atom_object_list)
x_array = []
for coordinate in coordinate_array:
x_array.append(coordinate[0])
y_array = []
for coordinate in coordinate_array:
y_array.append(coordinate[1])
max_x = max(x_array)
min_x = min(x_array)
max_y = max(y_array)
min_y = min(y_array)
return max_x, min_x, max_y, min_y
# 从原子对象列表中获取满足坐标条件的索引
def get_index_via_coordinate_from_atom_object_list(atom_object_list, x=0, y=0, z=0, eta=1e-3):
for atom in atom_object_list:
x_i = atom.x
y_i = atom.y
z_i = atom.z
index = atom.index
if abs(x-x_i)<eta and abs(y-y_i)<eta and abs(z-z_i)<eta:
return index
# 根据原子对象列表来初始化哈密顿量
def initialize_hamiltonian_from_atom_object_list(atom_object_list):
import numpy as np
import guan
dim = guan.dimension_of_array(atom_object_list[0].energy)
num = len(atom_object_list)
hamiltonian = np.zeros((dim*num, dim*num))
for i0 in range(num):
hamiltonian[i0*dim+0:i0*dim+dim, i0*dim+0:i0*dim+dim] = atom_object_list[i0].energy
return hamiltonian
# --- 废弃函数/版本兼容（不推荐使用，并可能在未来的版本中被移除）deprecated ---
def make_sh_file(sh_filename='a', command_line='python a.py', cpu_num=1, task_name='task', cd_dir=0):
import guan
print('Warning: The current function name has been deprecated, which will be deleted in the future version. Please change it into guan.make_sh_file_for_qsub().')
guan.make_sh_file_for_qsub(sh_filename=sh_filename, command_line=command_line, cpu_num=cpu_num, task_name=task_name, cd_dir=cd_dir)
def plot_without_starting_fig(plt, fig, ax, x_array, y_array, xlabel='x', ylabel='y', title='', fontsize=20, style='', y_min=None, y_max=None, linewidth=None, markersize=None, color=None, fontfamily='Times New Roman'):
import guan
print('Warning: The current function name has been deprecated, which will be deleted in the future version. Please change it into guan.plot_without_starting_fig_ax().')
guan.plot_without_starting_fig_ax(plt, fig, ax, x_array, y_array, xlabel=xlabel, ylabel=ylabel, title=title, fontsize=fontsize, style=style, y_min=y_min, y_max=y_max, linewidth=linewidth, markersize=markersize, color=color, fontfamily=fontfamily)
def draw_dots_and_lines_without_starting_fig(plt, fig, ax, coordinate_array, draw_dots=1, draw_lines=1, max_distance=1, line_style='-k', linewidth=1, dot_style='ro', markersize=3):
import guan
print('Warning: The current function name has been deprecated, which will be deleted in the future version. Please change it into guan.draw_dots_and_lines_without_starting_fig_ax().')
guan.draw_dots_and_lines_without_starting_fig_ax(plt, fig, ax, coordinate_array, draw_dots=draw_dots, draw_lines=draw_lines, max_distance=max_distance, line_style=line_style, linewidth=linewidth, dot_style=dot_style, markersize=markersize)
def get_days_of_the_current_month(str_or_datetime='str'):
import guan
print('Warning: The current function name has been deprecated, which will be deleted in the future version. Please change it into guan.get_date_array_of_the_current_month().')
date_array = guan.get_date_array_of_the_current_month(str_or_datetime=str_or_datetime)
return date_array
def get_days_of_the_last_month(str_or_datetime='str'):
import guan
print('Warning: The current function name has been deprecated, which will be deleted in the future version. Please change it into guan.get_date_array_of_the_last_month().')
date_array = guan.get_date_array_of_the_last_month(str_or_datetime=str_or_datetime)
return date_array
def get_days_of_the_month_before_last(str_or_datetime='str'):
import guan
print('Warning: The current function name has been deprecated, which will be deleted in the future version. Please change it into guan.get_date_array_of_the_month_before_last().')
date_array = guan.get_date_array_of_the_month_before_last(str_or_datetime=str_or_datetime)
return date_array
def pdf_to_text(pdf_path):
import guan
print('Warning: The current function name has been deprecated, which will be deleted in the future version. Please change it into guan.pdf_to_text_with_pdfminer3k().')
content = guan.pdf_to_text_with_pdfminer3k(pdf_path)
return content
def statistics_with_day_and_time(content='', filename='time_logging', file_format='.txt'):
import guan
print('Warning: The current function name has been deprecated, which will be deleted in the future version. Please change it into guan.logging_with_day_and_time().')
guan.logging_with_day_and_time(content=content, filename=filename, file_format=file_format)

2
README.md
View File

@@ -28,8 +28,6 @@ import guan
+ data processing
+ decorators
+ others
+ custom classes
+ functions using objects of custom classes
## About this package