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Copy pathAPP_9-6.py
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APP_9-6.py
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# -*- coding: utf-8 -*-
"""
Created on Fri May 19 19:06:57 2023
@author: xiety
"""
# -*- coding: utf-8 -*-
#!!! pip install PyQt5
from PyQt5.QtWidgets import QApplication, QWidget, QHBoxLayout, QVBoxLayout, QTableWidget, QTableWidgetItem, QPushButton,QComboBox, QLabel, QTextEdit, QMainWindow, QCheckBox, QLineEdit, QScrollArea, QSizePolicy, QFileDialog, QMessageBox
from PyQt5.QtGui import QPixmap
#from PyQt5.QtCore import Qt
#import matplotlib.pyplot as plt
#from matplotlib.backends.backend_qt5agg import FigureCanvasQTAgg as FigureCanvas
import numpy as np
import pickle
import csv
import sys
import os
import subprocess
import time
import re
dir_file=(os.popen("pwd").read())
Current_dir=max(dir_file.split('\n'))
root_dir = os.path.expandvars('$HOME')
#code_path="%s/bin/QE-batch/"%root_dir
code_path=sys.path[0]
if os.path.exists("%s/flat.save"%code_path)==0:
os.system("mkdir %s/flat.save"%code_path)
if os.path.isfile("%s/flat.save/FLAT_INFO"%code_path)==0:
#print("AAA")
os.mknod("%s/flat.save/FLAT_INFO"%code_path)
f_initializing=open("%s/flat.save/FLAT_INFO"%code_path,"w")
f_initializing.writelines("flat_number=1 # 1 for\"zf_normal\",2 for \"spst_pub\",3 for \"dm_pub_cpu\"\n")
f_initializing.writelines("node_num=1\n")
f_initializing.writelines("ppn_num=0 # 0 for default\n")
f_initializing.writelines("wall_time=\"116:00:00\"\n")
f_initializing.close()
if os.path.exists("data.save")==0:
os.system("mkdir data.save")
def read_flat_state():
flat_info=open("%s/flat.save/FLAT_INFO"%code_path).readlines()
for lines in flat_info:
if lines.find("flat_number=")!=-1:
flat_number=int(lines.split("flat_number=")[-1].split("#")[0])
if lines.find("node_num=")!=-1:
node_num=int(lines.split("node_num=")[-1].split("#")[0])
if lines.find("ppn_num")!=-1:
ppn_num=int(lines.split("ppn_num=")[-1].split("#")[0])
if lines.find("wall_time=")!=-1:
wall_time=lines.split("wall_time=")[-1].split("#")[0].strip("\n").strip("\"")
if flat_number==1:
type_flat="zf_normal"
if flat_number==2:
type_flat="spst_pub"
if flat_number==3:
type_flat="dm_pub_cpu"
return flat_number,node_num,ppn_num,wall_time,type_flat
#initialize some variables
flat_number,node_num,ppn_num,wall_time,type_flat=read_flat_state()
show_y_l_bands=4
show_y_r_bands=4
#show the available orbital for input element,used in pdos simple mode and detailed mode
def atomic_orbit(element_in,str_name):
common_str_in_output_file="BTO.pdos_atm#"
common_str_in_output_file2=element_in
#print(common_str_in_output_file2)
output_file="accumulated_pdos_file"+common_str_in_output_file2
dir_file=(os.popen("pwd").read())
dir_current=max(dir_file.split('\n'))+'/'+str_name
file_list=[]
for root,dirs,files in os.walk(dir_current):
for file in files:
if common_str_in_output_file in file:
if common_str_in_output_file2 in file.split('#')[1]:
file_list.append(file)
file_dic=[]
for i,files in enumerate(file_list):
file_tail_tick=files.split("#")[-1].strip("\n").strip(")").split("(")
file_tail="-"+file_tail_tick[0]+"-"+file_tail_tick[1]
if file_tail not in file_dic:
file_dic.append(file_tail)
def sort_orbit_num(orbit):
return ''.join([i for i in orbit if i.isdigit()])
file_dic.sort(key=sort_orbit_num)
for i,v in enumerate(file_dic):
file_dic[i]=f"{element_in}{v}"
#print(file_dic)
return file_dic
#show the atomic number range and available orbital under this psp,used in pdos manual mode
def show_pdos_detail(str_name):
common_str_in_output_file="BTO.pdos_atm#"
dir_file=(os.popen("pwd").read())
dir_current=max(dir_file.split('\n'))+'/'+str_name
file_list_tot=[]
for root,dirs,files in os.walk(dir_current):
for file in files:
if common_str_in_output_file in file:
file_list_tot.append(file)
file_dic=[]
for i,files in enumerate(file_list_tot): #read all the pdos files in the dir and store them in [atomic_number,atomic_element,orbital_number,orbital_type]
atomic_nb_i=int(files.split("#")[1].split("(")[0])
atomic_ele_i=files.split("#")[1].split("(")[1].split(")")[0]
orbit_nb_i=int(files.split("#")[-1].split("(")[0])
orbit_tp_i=files.split("#")[-1].split("(")[1].split(")")[0]
file_dic.append([atomic_nb_i,atomic_ele_i,orbit_nb_i,orbit_tp_i])
file_dic.sort(key=lambda x:(x[0],x[2]))
orbit_proj=[['s',['s'],[4]],['p',['p','pz','px','py'],[2,4,6,8]],['d',['d','dz2','dzx','dzy','dx2_y2','dxy'],[2,4,6,8,10,12]]]
ele_type=list(set([x[1] for x in file_dic]))
ele_range_buffer=[]
for i,v in enumerate(file_dic):
if v[1] not in [x[0] for x in ele_range_buffer]:
ele_range_buffer.append([v[1],[v[0]]])
elif v[1] in [x[0] for x in ele_range_buffer]:
if v[0] not in ele_range_buffer[[x[0] for x in ele_range_buffer].index(v[1])][1]:
ele_range_buffer[[x[0] for x in ele_range_buffer].index(v[1])][1].append(v[0])
ele_range=[]
for i in ele_range_buffer:
ele_range.append([i[0],min(i[1]),max(i[1])])
ele_orbit=[]# this list stores the info like [['Ni1', ['-1-s', '-2-p', '-3-s', '-4-d']], ['Li', ['-1-s', '-2-s']], ['O', ['-1-s', '-2-p']], ['Co', ['-1-s', '-2-p', '-3-s', '-4-d']], ['Ni2', ['-1-s', '-2-p', '-3-s', '-4-d']]]
for i,v in enumerate(file_dic):
v_orb='-'+str(v[2])+'-'+v[3]
if v[1] not in [x[0] for x in ele_orbit]:
ele_orbit.append([v[1],[v_orb]])
elif v[1] in [x[0] for x in ele_orbit]:
if v_orb not in ele_orbit[[x[0] for x in ele_orbit].index(v[1])][1]:
ele_orbit[[x[0] for x in ele_orbit].index(v[1])][1].append(v_orb)
show_results=[]
for i in range(len(ele_range)):
ele_i_in_orb=ele_orbit[[x[0] for x in ele_orbit].index(ele_range[i][0])][1]
ele_str_orb=",".join(ele_i_in_orb)
show_results.append(f"{ele_range[i][0]}:({ele_range[i][1]},{ele_range[i][2]})[{ele_str_orb}]")
return "\n".join(show_results)
# Define the main window class
class MainWindow(QWidget):
def __init__(self):
super().__init__()
self.resize(600, 400)
self.setWindowTitle('QE-batch_V-9.2')
self.move(100, 100)
label = QLabel("开发版",self)
label.move(0,0)
button = QPushButton('上传文件', self)
button.move(50, 100)
#label1 = QLabel("\"一键计算\"会计算当前目录下的\n所有vasp文件并建立文件夹",self)
#label1.setGeometry(30,260,180,100)
button_mode = QPushButton('一键计算', self)
button_mode.move(50, 250)
# Add a new button named "new_be"
button_new_be = QPushButton("查看计算进度", self)
button_new_be.move(50, 300)
# Connect the other buttons' clicked signals to your existing methods
button.clicked.connect(lambda:os.system("rz"))
label_mode_chose = QLabel("选择模式",self)
label_mode_chose.setGeometry(50,170,100,30)
self.combo_box = QComboBox(self)
self.combo_box.setGeometry(50, 200, 100, 30)
# Add items to the QComboBox widget
self.combo_box.addItem("scf")
self.combo_box.addItem("relax")
self.combo_box.addItem("bands")
self.combo_box.addItem("pdos")
self.combo_box.addItem("BaderCharge")
# Set the default item to "mode"
self.combo_box.setCurrentText("relax")
self.mode = self.combo_box.currentText()
self.combo_box.activated.connect(self.on_activated)
#flat_chosen combo
label_flat_chose = QLabel("选择计算平台",self)
label_flat_chose.setGeometry(300,70,100,30)
self.combo_flat = QComboBox(self)
self.combo_flat.setGeometry(300, 100, 100, 30)
self.combo_flat.addItem("zf_normal")
self.combo_flat.addItem("spst_pub")
self.combo_flat.addItem("dm_pub_cpu")
self.combo_flat.setCurrentText(type_flat)
self.flat = self.combo_flat.currentText()
self.combo_flat.activated.connect(self.on_activated_flat)
ppn_lineedit=QLineEdit(str(ppn_num), self)
node_lineedit=QLineEdit(str(node_num), self)
wallT_lineedit=QLineEdit(wall_time, self)
label_node = QLabel("node number",self)
label_node.setGeometry(300,125,100,30)
node_lineedit.setGeometry(300,150,100,30)
label_ppn = QLabel("ppn number (0 for default)",self)
label_ppn.setGeometry(300,175,180,30)
ppn_lineedit.setGeometry(300,200,100,30)
label_wallT = QLabel("Wall Time [format 116:00:00]",self)
label_wallT.setGeometry(300,225,220,30)
wallT_lineedit.setGeometry(300,250,180,30)
button_flat_save = QPushButton('保存', self)
button_flat_save.move(300, 300)
button_flat_save.clicked.connect(lambda:self.flat_save(ppn_lineedit,node_lineedit,wallT_lineedit))
# Connect the activated signal to a function
#button_mode.clicked.connect(lambda:os.system("cp /hpc/data/home/spst/zhengfan/open/replace/in_%s ."%self.mode))
button_mode.clicked.connect(lambda:os.system("python %s/run-all.py %s"%(code_path,self.mode)))
# Connect the button's clicked signal to a method that will open the new window
button_new_be.clicked.connect(lambda:self.read_relax(self.mode))
def flat_save(self,ppn_lineedit,node_lineedit,wallT_lineedit):
type_flat_new = self.combo_flat.currentText()
ppn_num_new=ppn_lineedit.text()
node_num_new=node_lineedit.text()
wallT_new=wallT_lineedit.text()
#flat_number,node_num,ppn_num,wall_time,type_flat=read_flat_state()
print(type_flat_new,node_num_new,ppn_num_new,wallT_new)
if type_flat_new=="zf_normal":
flat_number_new=1
if type_flat_new=="spst_pub":
flat_number_new=2
if type_flat_new=="dm_pub_cpu":
flat_number_new=3
f_flat_change=open("%s/flat.save/FLAT_INFO_1"%code_path,"w")
f_flat_change.writelines("flat_number=%d # 1 for\"zf_normal\",2 for \"spst_pub\",3 for \"dm_pub_cpu\"\n"%flat_number_new)
f_flat_change.writelines("node_num=%s\n"%node_num_new)
f_flat_change.writelines("ppn_num=%s # 0 for default\n"%ppn_num_new)
f_flat_change.writelines("wall_time=\"%s\"\n"%wallT_new)
f_flat_change.close()
os.system("mv %s/flat.save/FLAT_INFO_1 %s/flat.save/FLAT_INFO"%(code_path,code_path))
# Define a function that will be executed when an item is selected
def on_activated(self):
# Get the selected item
self.mode = self.combo_box.currentText()
# Print the selected item
print ("inner",self.mode)
#return self.mode
def on_activated_flat(self):
# Get the selected item
self.flat = self.combo_box.currentText()
# Print the selected item
print ("inner",self.mode)
def read_relax(self,mode):
read_back=os.popen("python %s/read_relax_E_for_UI.py %s"%(code_path,mode)).readlines()
for i in read_back:
if i.find("pv_result_out generated!")!=-1:
self.show_data(mode)
# Define a method that will open the new window and close the current one (optional)
def show_data(self,mode):
self.data_show = DataShow(mode)
self.data_show.show()
# Uncomment the next line if you want to close the current window
# self.close()
class DataShow(QWidget):
def __init__(self,mode):
super().__init__()
self.title = "%s results"%mode
self.mode=mode
self.initUI()
def initUI(self):
self.setWindowTitle(self.title)
self.setGeometry(100, 100, 900, 500)
layout = QVBoxLayout()
if (self.mode=="pdos")|(self.mode=="relax")|(self.mode=="scf"):
colomnout=QHBoxLayout()
colomnout.addStretch()
label_x_rg = QLabel("X range:")
label_y_rg = QLabel("Y range:")
label_space =QLabel(" ")
label_con_x = QLabel(" ~ ")
label_con_y = QLabel(" ~ ")
lineEdit_x_l = QLineEdit()
lineEdit_x_r = QLineEdit()
lineEdit_y_l = QLineEdit()
lineEdit_y_r = QLineEdit()
colomnout.addWidget(label_x_rg)
colomnout.addWidget(lineEdit_x_l)
colomnout.addWidget(label_con_x)
colomnout.addWidget(lineEdit_x_r)
colomnout.addWidget(label_space)
colomnout.addWidget(label_y_rg)
colomnout.addWidget(lineEdit_y_l)
colomnout.addWidget(label_con_y)
colomnout.addWidget(lineEdit_y_r)
if self.mode=='pdos':
linepara = QLineEdit("2;1;0;1")
paralabel = QLabel("Line width;Fill VB;Show Ef;Fill pattern")
colomnout.addWidget(paralabel)
colomnout.addWidget(linepara)
# Add new text_line editer
hidden_col=QHBoxLayout()
hidden_col.addStretch()
hidden_edit=QLineEdit("(1-2)-1-s")
hidden_label=QLabel("Input text:")
hidden_col.addWidget(hidden_label)
hidden_col.addWidget(hidden_edit)
hidden_col.addStretch()
hidden_edit.hide()
hidden_label.hide()
# Add items to the QComboBox widget
self.pdos_combo_box = QComboBox(self)
self.pdos_combo_box.setGeometry(50, 200, 100, 30)
self.pdos_combo_box.addItem("simple mode")
self.pdos_combo_box.addItem("detailed orbital mode")
self.pdos_combo_box.addItem("manual mode")
# Set the default item to "simple mode"
self.pdos_combo_box.setCurrentText("simple mode")
self.pdos_mode = self.pdos_combo_box.currentText()
#self.pdos_combo_box.activated.connect(self.pdos_on_active)
layout.addWidget(self.pdos_combo_box)
layout.addLayout(colomnout)
if self.mode=="pdos":
layout.addLayout(hidden_col)
elif self.mode=="bands":
colomnout=QHBoxLayout()
colomnout.addStretch()
label_y_rg = QLabel("Y range:")
label_minus_y = QLabel(" - ")
label_con_y = QLabel(" ~ ")
lineEdit_y_l = QLineEdit("4")
lineEdit_y_r = QLineEdit("4")
colomnout.addWidget(label_y_rg)
colomnout.addWidget(label_minus_y)
colomnout.addWidget(lineEdit_y_l)
colomnout.addWidget(label_con_y)
colomnout.addWidget(lineEdit_y_r)
layout.addLayout(colomnout)
elif self.mode=="BaderCharge":
pass
table = QTableWidget()
layout.addWidget(table)
self.setLayout(layout)
with open('pv_result_out', 'r') as file:
reader = csv.reader(file, delimiter='\t')
data = list(reader)
table.setRowCount(len(data))
max_column=max([len(i) for i in data])
#print(max_column)
table.setColumnCount(max_column+1)
button_clicked = [False] * len(data) # initialize list of boolean flags
#print(button_clicked)
#for i in range(table.rowCount()):
#for j in range(table.columnCount()-1):
for i in range(len(data)):
for j in range(len(data[i])):
table.setItem(i, j, QTableWidgetItem(str(data[i][j])))
#print(data[i][-2])
if self.mode=='pdos':
self.table_1 = QTableWidget(table.rowCount(),table.columnCount())
self.table_2 = QTableWidget(table.rowCount(),table.columnCount())
self.table_3 = QTableWidget(table.rowCount(),table.columnCount())
for ii in range(table.rowCount()):
for jj in range(table.columnCount()):
self.table_1.setItem(ii, jj, QTableWidgetItem(table.item(ii,jj)))
self.table_2.setItem(ii, jj, QTableWidgetItem(table.item(ii,jj)))
self.table_3.setItem(ii, jj, QTableWidgetItem(table.item(ii,jj)))
self.table_1.setGeometry(table.geometry())
self.table_2.setGeometry(table.geometry())
self.table_3.setGeometry(table.geometry())
layout.addWidget(self.table_1,layout.indexOf(table))
layout.addWidget(self.table_2,layout.indexOf(table))
layout.addWidget(self.table_3,layout.indexOf(table))
self.table_1.hide()
self.table_2.hide()
self.table_3.hide()
for i in range(table.rowCount()):
self.checkBox_1=locals()
self.checkBox_2=locals()
self.hbox_pdos_1=locals()
self.hbox_pdos_2=locals()
self.hbox_pdos_layer_2=locals()
self.widget_pdos_1=locals()
self.widget_pdos_2=locals()
self.elements_1=locals()
self.elements_2=locals()
#continue calculation
if (data[i][-2].find("out of timing")!=-1)|(data[i][-2].find("ERROR")!=-1)|(data[i][-2].find("not converged")!=-1):
button = QPushButton("续算")
button.clicked.connect(lambda state,x=i:self.button_click_error(button,table,button_clicked,x))
button_check_error = QPushButton("查看错误")
button_check_error.clicked.connect(lambda state,x=i:self.button_click_check_error(button_check_error,table,self.mode,x))
button_force = QPushButton("应力")
button_Energy = QPushButton("能量")
button_force.clicked.connect(lambda state,x=i:self.button_click_curve(button_force,table,"force",x,lineEdit_x_l,lineEdit_x_r,lineEdit_y_l,lineEdit_y_r))
button_Energy.clicked.connect(lambda state,x=i:self.button_click_curve(button_Energy,table,"Energy",x,lineEdit_x_l,lineEdit_x_r,lineEdit_y_l,lineEdit_y_r))
layout_Button_relax = QHBoxLayout()
layout_Button_relax.addWidget(button_force)
layout_Button_relax.addWidget(button_Energy)
widget_Button_relax = QWidget()
widget_Button_relax.setLayout(layout_Button_relax)
layout_Button_err = QHBoxLayout()
layout_Button_err.addWidget(button)
layout_Button_err.addWidget(button_check_error)
widget_Button_err = QWidget()
widget_Button_err.setLayout(layout_Button_err)
table.setCellWidget(i, table.columnCount()-1, widget_Button_relax)
table.setCellWidget(i, table.columnCount()-2, widget_Button_err)
table.resizeRowsToContents()
table.resizeColumnsToContents()
#Initial Calculation
if (data[i][-2].find("No Calculation")!=-1):
button = QPushButton("计算")
button.clicked.connect(lambda state,x=i:self.button_click_init(button,table,button_clicked,x))
button_pdos1 = QPushButton("计算")
button_pdos1.clicked.connect(lambda state,x=i:self.button_click_init(button_pdos1,table,button_clicked,x))
button_pdos2 = QPushButton("计算")
button_pdos2.clicked.connect(lambda state,x=i:self.button_click_init(button_pdos2,table,button_clicked,x))
table.setCellWidget(i, table.columnCount()-1, button)
table.resizeRowsToContents()
table.resizeColumnsToContents()
if self.mode=='pdos':
self.table_1.setCellWidget(i, self.table_1.columnCount()-1, button_pdos1)
self.table_2.setCellWidget(i, self.table_2.columnCount()-1, button_pdos2)
self.table_1.resizeRowsToContents()
self.table_2.resizeRowsToContents()
self.table_1.resizeColumnsToContents()
self.table_2.resizeColumnsToContents()
#relax process check
if (self.mode=="relax")&((data[i][-2].find("DONE")!=-1)|(data[i][-2].find("running")!=-1)):
button_force = QPushButton("应力")
button_Energy = QPushButton("能量")
button_force.clicked.connect(lambda state,x=i:self.button_click_curve(button_force,table,"force",x,lineEdit_x_l,lineEdit_x_r,lineEdit_y_l,lineEdit_y_r))
button_Energy.clicked.connect(lambda state,x=i:self.button_click_curve(button_Energy,table,"Energy",x,lineEdit_x_l,lineEdit_x_r,lineEdit_y_l,lineEdit_y_r))
layout_Button_relax = QHBoxLayout()
layout_Button_relax.addWidget(button_force)
layout_Button_relax.addWidget(button_Energy)
widget_Button_relax = QWidget()
widget_Button_relax.setLayout(layout_Button_relax)
table.setCellWidget(i, table.columnCount()-1,widget_Button_relax)
table.resizeRowsToContents()
table.resizeColumnsToContents()
#scf process check
if (self.mode=="scf")&((data[i][-2].find("DONE")!=-1)|(data[i][-2].find("running")!=-1)):
button_E_er = QPushButton("E误差")
button_E_er.clicked.connect(lambda state,x=i:self.button_click_curve(button_E_er,table,"scf-estima",x,lineEdit_x_l,lineEdit_x_r,lineEdit_y_l,lineEdit_y_r))
table.setCellWidget(i, table.columnCount()-1, button_E_er)
table.resizeRowsToContents()
table.resizeColumnsToContents()
#bands draw
if (self.mode=="bands")&(data[i][-2].find("DONE")!=-1):
button = QPushButton("计算能带")
#button = QPushButton("画能带")
#button.clicked.connect(lambda state,x=i:self.button_click_bands(button,table,button_clicked,x,lineEdit_y_l,lineEdit_y_r,show_y_l_bands,show_y_r_bands))
button.clicked.connect(lambda state,x=i:self.button_click_bands(button,table,button_clicked,x,lineEdit_y_l,lineEdit_y_r))
table.setCellWidget(i, table.columnCount()-1, button)
table.resizeRowsToContents()
table.resizeColumnsToContents()
#badercharge show
if (self.mode=="BaderCharge")&(data[i][-2].find("DONE")!=-1):
infile=table.item(i, 0).text().strip()
#judge spin mode
file_input_tag=[]
for root,dirs,files in os.walk(Current_dir+"/"+infile):
for file in files:
if "in_scf" in file or "in_relax" in file:
file_input_tag.append(file)
if len(file_input_tag)==0:
raise ValueError("No input found!The input shall be named with \'in_scf\' or '\in_relax\'!")
spin_mode=0
input_tag=open(infile+"/"+file_input_tag[0]).readlines()
for lines in input_tag:
if "nspin" in lines and "2" in lines and "!" not in lines:
spin_mode=1
if (os.path.isfile(f"data.save/bader_charge_of_{infile}.data")==1)&(((os.path.isfile(f"data.save/Mag_of_{infile}.txt")==1)&(spin_mode==1))|(spin_mode==0)):
button_bader = QPushButton("计算电荷")
button_analyze = QPushButton("分析数据")
button_bader.clicked.connect(lambda state,x=i:self.button_click_badercharge(button_bader,table,button_clicked,x))
button_analyze.clicked.connect(lambda state,x=i:self.button_click_analyze(button_analyze,table,button_clicked,x))
layout_Button_bader = QHBoxLayout()
layout_Button_bader.addWidget(button_bader)
layout_Button_bader.addWidget(button_analyze)
widget_Button_bader = QWidget()
widget_Button_bader.setLayout(layout_Button_bader)
table.setCellWidget(i, table.columnCount()-1,widget_Button_bader)
else:
button_bader = QPushButton("计算电荷")
button_bader.clicked.connect(lambda state,x=i:self.button_click_badercharge(button_bader,table,button_clicked,x))
table.setCellWidget(i, table.columnCount()-1, button_bader)
table.resizeRowsToContents()
table.resizeColumnsToContents()
#pdos draw
if (self.mode=="pdos")&(data[i][-2].find("DONE")!=-1):
#reading elemental species from in_pdos
start_reading=0
ele_spe_li=[]
self.elements_1["el_a"+str(i)]=["total"]
self.elements_2["el_b"+str(i)]=[["total"]]
str_name=table.item(i, 0).text().strip()
if os.path.isfile("%s/in_scf_%s"%(str_name,str_name))==1:
f_read_ele=open("%s/in_scf_%s"%(str_name,str_name)).readlines()
elif os.path.isfile("%s/in_relax_%s"%(str_name,str_name))==1:
f_read_ele=open("%s/in_relax_%s"%(str_name,str_name)).readlines()
for read_ele_lines in f_read_ele:
if read_ele_lines.find("ATOMIC_SPECIES")!=-1:
start_reading=1
continue
elif read_ele_lines.find("K_POINTS")!=-1:
start_reading=0
if start_reading==1:
ele_spe_new=[x for x in read_ele_lines.split() if len(x)>0][0]
if ele_spe_new not in ele_spe_li:
ele_spe_li.append(ele_spe_new)
for ele_spe in ele_spe_li:
ele_2_buffer=[]
self.elements_1["el_a"+str(i)].append(ele_spe)
ele_2_buffer.append(ele_spe)
ele_2_buffer.extend(atomic_orbit(ele_spe,str_name))
self.elements_2["el_b"+str(i)].append(ele_2_buffer)
#self.elements_2["el_b"+str(i)].append(ele_spe)
#self.elements_2["el_b"+str(i)].extend(atomic_orbit(ele_spe,str_name))
self.hbox_pdos_1["hbx_a"+str(i)] = QHBoxLayout()
self.hbox_pdos_1["hbx_a"+str(i)].addStretch()
self.button_1 = QPushButton("计算PDOS")
table.setCellWidget(i, table.columnCount()-1, self.button_1)
for ele in range(len(self.elements_1["el_a"+str(i)])):
self.checkBox_1["chbx_a"+str(i)]=QCheckBox(self.elements_1["el_a"+str(i)][ele])
self.hbox_pdos_1["hbx_a"+str(i)].addWidget(self.checkBox_1["chbx_a"+str(i)])
self.widget_pdos_1["wg_a"+str(i)] = QWidget()
self.widget_pdos_1["wg_a"+str(i)].setLayout(self.hbox_pdos_1["hbx_a"+str(i)])
created_elements = set()
self.button_2 = QPushButton("计算PDOS")
#for ele_symbol in [x.split("-")[0] for x in self.elements_2["el_b"+str(i)]]:
# if ele_symbol not in created_elements:
# checkbox = QCheckBox(ele_symbol)
# self.hbox_pdos_2["hbx_b"+str(i)].addWidget(checkbox)
# created_elements.add(ele_symbol)
#self.widget_pdos_2["wg_b"+str(i)] = QWidget()
#self.widget_pdos_2["wg_b"+str(i)].setLayout(self.hbox_pdos_2["hbx_b"+str(i)])
#self.widget_pdos_2["wg_b"+str(i)] = QWidget()
#self.hbox_pdos_layer_2["hbx_lo_b"+str(i)] = QVBoxLayout()
#for ele in range(len(self.elements_2["el_b"+str(i)])):
# self.hbox_pdos_2["hbx_b"+str(i)+"-"+str(ele)] = QHBoxLayout()
# self.hbox_pdos_2["hbx_b"+str(i)+"-"+str(ele)].addStretch()
# for ele_2 in range(len(self.elements_2["el_b"+str(i)][ele])):
# self.checkBox_2["chbx_b"+str(i)+"-"+str(ele)+"-"+str(ele_2)]=QCheckBox(self.elements_2["el_b"+str(i)][ele][ele_2])
# self.hbox_pdos_2["hbx_b"+str(i)+"-"+str(ele)].addWidget(self.checkBox_2["chbx_b"+str(i)+"-"+str(ele)+"-"+str(ele_2)])
# self.hbox_pdos_layer_2["hbx_lo_b"+str(i)].addLayout(self.hbox_pdos_2["hbx_b"+str(i)+"-"+str(ele)])
#self.widget_pdos_2["wg_b"+str(i)].setLayout(self.hbox_pdos_layer_2["hbx_lo_b"+str(i)])
self.widget_pdos_2["wg_b"+str(i)] = QWidget()
self.hbox_pdos_layer_2["hbx_lo_b"+str(i)] = QVBoxLayout()
for ele in range(len(self.elements_2["el_b"+str(i)])):
self.hbox_pdos_2["hbx_b"+str(i)+"-"+str(ele)] = QHBoxLayout()
self.hbox_pdos_2["hbx_b"+str(i)+"-"+str(ele)].addStretch()
for ele_2 in range(len(self.elements_2["el_b"+str(i)][ele])):
self.checkBox_2["chbx_b"+str(i)+"-"+str(ele)+"-"+str(ele_2)]=QCheckBox(self.elements_2["el_b"+str(i)][ele][ele_2])
self.hbox_pdos_2["hbx_b"+str(i)+"-"+str(ele)].addWidget(self.checkBox_2["chbx_b"+str(i)+"-"+str(ele)+"-"+str(ele_2)])
#self.hbox_pdos_2["hbx_b"+str(i)+"-"+str(ele)].setAlignment(Qt.AlignLeft)
self.hbox_pdos_2["hbx_b"+str(i)+"-"+str(ele)].addStretch()
self.hbox_pdos_layer_2["hbx_lo_b"+str(i)].addLayout(self.hbox_pdos_2["hbx_b"+str(i)+"-"+str(ele)])
#self.hbox_pdos_layer_2["hbx_lo_b"+str(i)].setAlignment(Qt.AlignLeft)
self.widget_pdos_2["wg_b"+str(i)].setLayout(self.hbox_pdos_layer_2["hbx_lo_b"+str(i)])
self.table_2.setCellWidget(i, table.columnCount()-2, self.widget_pdos_2["wg_b"+str(i)])
self.button_2.clicked.connect(lambda state,x=i:self.button_click_pdos_detail(self.button_2,self.table_2,button_clicked,x,self.elements_2["el_b"+str(x)],self.hbox_pdos_2,self.checkBox_2,lineEdit_x_l,lineEdit_x_r,lineEdit_y_l,lineEdit_y_r,linepara))
#self.button_2.clicked.connect(lambda state,x=i:self.button_click_pdos(self.button_2,self.table_2,button_clicked,x,self.elements_2["el_b"+str(x)],self.hbox_pdos_2["hbx_b"+str(x)],self.checkBox_2["chbx_b"+str(x)],lineEdit_x_l,lineEdit_x_r,lineEdit_y_l,lineEdit_y_r,linepara))
self.table_2.setCellWidget(i, table.columnCount()-1, self.button_2)
self.table_2.resizeRowsToContents()
self.table_2.resizeColumnsToContents()
self.table_1.setCellWidget(i, table.columnCount()-2, self.widget_pdos_1["wg_a"+str(i)])
self.table_1.resizeRowsToContents()
self.button_1.clicked.connect(lambda state,x=i:self.button_click_pdos(self.button_1,self.table_1,button_clicked,x,self.elements_1["el_a"+str(x)],self.hbox_pdos_1["hbx_a"+str(x)],self.checkBox_1["chbx_a"+str(x)],lineEdit_x_l,lineEdit_x_r,lineEdit_y_l,lineEdit_y_r,linepara))
self.table_1.setCellWidget(i, table.columnCount()-1, self.button_1)
self.table_1.resizeColumnsToContents()
self.button_3 = QPushButton("计算PDOS")
self.table_3.setItem(i, table.columnCount()-2, QTableWidgetItem(show_pdos_detail(table.item(i, 0).text().strip())))
self.button_3.clicked.connect(lambda state,x=i:self.button_click_pdos_diy(self.button_3,self.table_3,button_clicked,x,lineEdit_x_l,lineEdit_x_r,lineEdit_y_l,lineEdit_y_r,linepara,hidden_edit,hidden_label))
self.table_3.setCellWidget(i, table.columnCount()-1, self.button_3)
self.table_3.resizeRowsToContents()
self.table_3.resizeColumnsToContents()
table.hide()
self.table_1.show()
self.pdos_combo_box.activated.connect(lambda state,x=i:self.pdos_on_active(table,button_clicked,x,lineEdit_x_l,lineEdit_x_r,lineEdit_y_l,lineEdit_y_r,linepara,hidden_edit,hidden_label))
def pdos_on_active(self,table,button_clicked,i,lineEdit_x_l,lineEdit_x_r,lineEdit_y_l,lineEdit_y_r,linepara,hidden_edit,hidden_label):
# Get the selected item
self.pdos_mode = self.pdos_combo_box.currentText()
# Print the selected item
print ("Pdos mode:",self.pdos_mode)
if self.pdos_mode=="simple mode":
self.table_1.show()
self.table_2.hide()
self.table_3.hide()
hidden_edit.hide()
hidden_label.hide()
#self.button_2.hide()
#self.button_1.show()
#self.widget_pdos_2["wg_b"+str(i)].hide()
#self.widget_pdos_1["wg_a"+str(i)].show()
#table.setCellWidget(i, table.columnCount()-2, self.widget_pdos_1["wg_a"+str(i)])
#self.button_1.clicked.connect(lambda state,x=i:self.button_click_pdos(self.button_1,table,button_clicked,x,self.elements_1["el_a"+str(x)],self.hbox_pdos_1["hbx_a"+str(x)],self.checkBox_1["chbx_a"+str(x)],lineEdit_x_l,lineEdit_x_r,lineEdit_y_l,lineEdit_y_r,linepara))
#table.setCellWidget(i, table.columnCount()-1, self.button_1)
elif self.pdos_mode=="detailed orbital mode":
self.table_1.hide()
self.table_2.show()
self.table_3.hide()
hidden_edit.hide()
hidden_label.hide()
#self.button_1.hide()
#self.button_2.show()
#self.widget_pdos_1["wg_a"+str(i)].hide()
#self.widget_pdos_2["wg_b"+str(i)].show()
#table.setCellWidget(i, table.columnCount()-2, self.widget_pdos_2["wg_b"+str(i)])
#self.button_2.clicked.connect(lambda state,x=i:self.button_click_pdos(self.button_2,table,button_clicked,x,self.elements_2["el_b"+str(x)],self.hbox_pdos_2["hbx_b"+str(x)],self.checkBox_2["chbx_b"+str(x)],lineEdit_x_l,lineEdit_x_r,lineEdit_y_l,lineEdit_y_r,linepara))
#table.setCellWidget(i, table.columnCount()-1, self.button_2)
elif self.pdos_mode=="manual mode":
self.table_1.hide()
self.table_2.hide()
self.table_3.show()
hidden_edit.show()
hidden_label.show()
def button_click_check_error(self,button_check_error,table,mode,x):
str_name=table.item(x, 0).text().strip()
#button= self.sender()#To change the button's name when it is clicked, you can use the sender() method to get the button that was clicked and then use the setText() method to change its name
#button.setText("已续算")
print("%s/out_%s_%s"%(str_name,mode,str_name))
self.showtext=TextShow("%s/out_%s_%s"%(str_name,mode,str_name))
self.showtext.show()
def button_click_error(self,button,table,button_clicked,x):
#nonlocal button_clicked # use nonlocal to access the list of boolean flags
if button_clicked[x]==False:
os.system("python %s/continue_cal.py %s %s"%(code_path,table.item(x, 0).text(),self.mode))
print(table.item(x, 0).text())
button= self.sender()#To change the button's name when it is clicked, you can use the sender() method to get the button that was clicked and then use the setText() method to change its name
#button.setText("已续算")
button.hide()
button_clicked[x] = True
#table.setItem(x, table.columnCount()-1, QTableWidgetItem("已续算")) # set text of corresponding cell
def button_click_init(self,button,table,button_clicked,x):
#nonlocal button_clicked # use nonlocal to access the list of boolean flags
if button_clicked[x]==False:
os.system("python %s/replace.py %s.vasp %s 0 0"%(code_path,table.item(x, 0).text(),self.mode))
print(table.item(x, 0).text())
button= self.sender()#To change the button's name when it is clicked, you can use the sender() method to get the button that was clicked and then use the setText() method to change its name
button.hide()
button_clicked[x] = True
table.setItem(x, table.columnCount()-1, QTableWidgetItem("已计算")) # set text of corresponding cell
#def button_click_bands(self,button,table,button_clicked,x,lineEdit_y_l,lineEdit_y_r,show_y_l_bands,show_y_r_bands):
def button_click_bands(self,button,table,button_clicked,x,lineEdit_y_l,lineEdit_y_r):
global show_y_l_bands
global show_y_r_bands
str_name=table.item(x, 0).text().strip()
if (str(show_y_l_bands)!=lineEdit_y_l.text().strip())|(str(show_y_r_bands)!=lineEdit_y_r.text().strip()):
for i in range(table.rowCount()):
button_clicked[i]=False
show_y_l_bands,show_y_r_bands=lineEdit_y_l.text().strip(),lineEdit_y_r.text().strip()
if button_clicked[x]==False:
vb_num=bands_read("%s/out_scf_"%str_name+str_name)
print("python %s/titledbandstrv5.1.py out_bands_%s %d %s %s"%(code_path,str_name,vb_num,show_y_l_bands,show_y_r_bands))
os.chdir(str_name)
if (show_y_l_bands==0)|(show_y_r_bands==0):
show_y_l_bands=4
show_y_r_bands=4
print("No data,plz input a range!")
data_bands=os.popen("python %s/titledbandstrv5.1.py out_bands_%s %d %s %s"%(code_path,str_name,vb_num,show_y_l_bands,show_y_r_bands)).readlines()
os.chdir(Current_dir)
for j_i in data_bands:
if j_i.find("Fermi energy =")!=-1:
Fermi_E=float(j_i.split("\n")[0].split("Fermi energy = ")[-1].strip())
elif j_i.find("Band gap =")!=-1:
Band_gap=float(j_i.split("\n")[0].split("Band gap =")[-1].strip())
button=self.sender()
button.setText("查看能带")
button_clicked[x] = True
table.setItem(x, table.columnCount()-2, QTableWidgetItem("Band_Gap=%.2f Fermi_E=%.2f"%(Band_gap,Fermi_E)))
if button_clicked[x]==True:
self.bands_show = BandsShow(str_name)
self.bands_show.show()
def button_click_badercharge(self,button,table,button_clicked,x):
str_name=table.item(x, 0).text().strip()
if button_clicked[x]==False:
original_charge=self.bader_process(str_name)
button=self.sender()
button.setText("查看电荷")
button_clicked[x] = True
table.setItem(x, table.columnCount()-2, QTableWidgetItem(original_charge))
if button_clicked[x]==True:
self.bader_show = BaderShow(str_name)
self.bader_show.show()
def button_click_analyze(self,button,table,button_clicked,x):
str_name=table.item(x, 0).text().strip()
self.analyze_show = AnalyzeShow(str_name)
self.analyze_show.show()
def bader_process(self,str_name):
file_input_tag=[]
for root,dirs,files in os.walk(Current_dir+"/"+str_name):
for file in files:
if "in_scf" in file or "in_relax" in file:
file_input_tag.append(file)
if len(file_input_tag)==0:
raise ValueError("No input found!The input shall be named with \'in_scf\' or '\in_relax\'!")
spin_mode=0
input_tag=open(str_name+"/"+file_input_tag[0]).readlines()
for lines in input_tag:
if "nspin" in lines and "2" in lines and "!" not in lines:
spin_mode=1
infile=str_name
if (os.path.isfile(f"data.save/bader_charge_of_{infile}.data")==1)&(os.path.isfile(f"data.save/Lowdin_of_{infile}.txt")==1):
if ((spin_mode==1)&(os.path.isfile(f"data.save/Mag_of_{infile}.txt")==1))|(spin_mode==0):
print(f"Quick read charge of {infile}")
bader_file=f"{str_name}/Bader_{infile}"
in_bader=open(bader_file).readlines()
valence_charge=[]
for i,v in enumerate(in_bader):
#print(v)
pattern=r'^\s+\d+\s+[A-Za-z0-9]+\s+\d+(?:\.\d*)?\s*\n?$'
if re.match(pattern,v):
valence_line=[x for x in v.strip("\n").split() if len(x)>0]
#print(valence_line)
valence_charge.append([valence_line[1],float(valence_line[2])])
outshit=''
for i in valence_charge:
outshit+=f"{i[0]}-{[i[1]]}\n"
return outshit
os.chdir(str_name)
jj=os.popen(f"bader Bader_{str_name}.cube").readlines()
os.chdir(Current_dir)
magfile=f"data.save/Mag_of_{str_name}.txt"
lowdin_file=f"data.save/Lowdin_of_{str_name}.txt"
if os.path.isfile(f"{str_name}/in_scf_{infile}"):
print("scf done in {str_name}")
atomic_file=f"{str_name}/in_scf_{infile}"
if not os.path.isfile(magfile) and (spin_mode==1):
read_mag=os.popen(f"python {code_path}/read_mag.py {str_name} scf").readlines()
os.system(f"mv Mag_of_{str_name}.txt data.save")
if not os.path.isfile(lowdin_file):
if os.path.isfile(f"{str_name}/out_pdos_{str_name}"):
read_mag=os.popen(f"python {code_path}/read_lowdin.py {str_name} scf").readlines()
os.system(f"mv Lowdin_of_{str_name}.txt data.save")
else:
raise ValueError("PDOS has not been calculated in {str_name}!")
elif os.path.isfile(f"{str_name}/in_relax_{infile}"):
print("relax done in {str_name}")
atomic_file=f"{str_name}/in_relax_{infile}"
if not os.path.isfile(magfile) and (spin_mode==1):
read_mag=os.popen(f"python {code_path}/read_mag.py {str_name} relax").readlines()
os.system(f"mv Mag_of_{str_name}.txt data.save")
if not os.path.isfile(lowdin_file):
if os.path.isfile(f"{str_name}/out_pdos_{str_name}"):
read_mag=os.popen(f"python {code_path}/read_lowdin.py {str_name} relax").readlines()
os.system(f"mv Lowdin_of_{str_name}.txt data.save")
else:
raise ValueError("PDOS has not been calculated in {str_name}!")
else:
raise ValueError("No scf or relaxation found!")
bader_file=f"{str_name}/Bader_{infile}"
acf=f"{str_name}/ACF.dat"
if spin_mode==1:
in_mag=open(magfile).readlines() #Magnetic file get by read_mag.py
in_lowdin=open(lowdin_file).readlines()
in_spe=open(atomic_file).readlines()
in_charge=open(acf).readlines() #bader charge file get by bader
in_bader=open(bader_file).readlines() #bader charge file get by pp.x calculation
atomic_number=0
element_number=0
for i,v in enumerate(in_spe):
if 'nat' in v and '!' not in v:
atomic_number=int(v.split("=")[-1].strip("\n").strip().strip(",").strip())
if 'ntyp' in v and '!' not in v:
element_number=int(v.split("=")[-1].strip("\n").strip().strip(",").strip())
if (atomic_number==0)|(element_number==0):
raise ValueError(f"No \'nat\' or \'ntyp\' found in {atomic_file}")
elements=[] #read elements from in_scf/in_relax it is elements related to EACH atomic number
start_read_in_spe=0
read_count_in_spe=0
for i,v in enumerate(in_spe):
if "ATOMIC_POSITIONS" in v:
start_read_in_spe=1
continue
if (start_read_in_spe==1)&(read_count_in_spe<atomic_number):
elements.append([x for x in v.split() if len(x)>0][0])
element_type=[] #read element_type from in_scf/in_relax it is element with no duplicates
start_read_ele=0
read_count_ele=0
for i,v in enumerate(in_spe):
if "ATOMIC_SPECIES" in v:
start_read_ele=1
continue
if (start_read_ele==1)&(read_count_ele<element_number):
element_type.append([x for x in v.split() if len(x)>0][0])
element_type_number=[]
for i in elements:
if i in [x[0] for x in element_type_number]:
element_type_number[[x[0] for x in element_type_number].index(i)][1]+=1
else:
element_type_number.append([i,1])
start_read_in_bader=0
bader_charge_lst=[] #bader charge of each atomic number
for i,v in enumerate(in_charge):
if "#" in v:
continue
if (start_read_in_bader==0)&(v.find("-------------")!=-1):
start_read_in_bader=1
continue
if (start_read_in_bader==1)&(v.find("-------------")!=-1):
start_read_in_bader=0
continue
if start_read_in_bader==1:
bader_charge_lst.append(float([x for x in v.strip("\n").split() if len(x)>0][4]))
valence_charge=[] #total charge read from Bader_{str_name} which gets from pesuedo potentials
for i,v in enumerate(in_bader):
#print(v)
pattern=r'^\s+\d+\s+[A-Za-z0-9]+\s+\d+(?:\.\d*)?\s*\n?$'
if re.match(pattern,v):
valence_line=[x for x in v.strip("\n").split() if len(x)>0]
#print(valence_line)
valence_charge.append([valence_line[1],float(valence_line[2])])
for i,v in enumerate(valence_charge): #replace the element incase the spin up and spin down is not required by Bader_{infile} file
v[0]=element_type[i]
total_charge=0
for i in valence_charge:
print(i[0],i[1],element_type_number[[x[0] for x in element_type_number].index(i[0])][0],element_type_number[[x[0] for x in element_type_number].index(i[0])][1])
total_charge+=i[1]*element_type_number[[x[0] for x in element_type_number].index(i[0])][1]
print("Calculated total charge:",total_charge)
lowdin_charge=[] #lowdin charge read from out_pdos
for i,v in enumerate(in_lowdin):
if "#" in v:
continue
else:
lowdin_line=[x for x in v.strip("\n").split("\t") if len(x)>0]
lowdin_charge.append([float(lowdin_line[1])])
lowdin_sum=0
for i in lowdin_charge:
lowdin_sum+=i[0]
for i in lowdin_charge:
i[0]=float("%.6f"%(i[0]*total_charge/lowdin_sum))
if spin_mode==1:
magnetics=[] #magnetics read from out_scf/out_relax
for i,v in enumerate(in_mag):
mag_line=[x for x in v.strip("\n").split(" ") if len(x)>0]
magnetics.append([float(mag_line[-1])])
ionic_charge=[] #calculated by valence_charge-bader/lowdin charge
#print(valence_charge,lowdin_charge)
for i,v in enumerate(elements):
if v in [x[0] for x in valence_charge]:
ionic_charge.append(["%.6f"%(valence_charge[[x[0] for x in valence_charge].index(v)][1]-bader_charge_lst[i]),
"%.6f"%(valence_charge[[x[0] for x in valence_charge].index(v)][1]-lowdin_charge[i][0]) ] )
out_filenm=f"bader_charge_of_{infile}.data"
f_out=open(out_filenm,"w")
for i in range(len(ionic_charge)):
if spin_mode==1:
f_out.writelines(f"{elements[i]}-{i+1} {lowdin_charge[i][0]} {bader_charge_lst[i]} {ionic_charge[i][1]} {ionic_charge[i][0]} {magnetics[i][0]}\n")
elif spin_mode==0:
f_out.writelines(f"{elements[i]}-{i+1} {lowdin_charge[i][0]} {bader_charge_lst[i]} {ionic_charge[i][1]} {ionic_charge[i][0]}\n")
#print(f"{elements[i]} {bader_charge_lst[i]} {ionic_charge[i]}")
f_out.close()
os.system(f"mv {out_filenm} data.save")
outshit=''
for i in valence_charge:
outshit+=f"{i[0]}-{[i[1]]}\n"
return outshit
def get_selected_element_detail(self,elements,hbox_pdos,i,checkBox):
selectedChoices = []
for ele in range(len(self.elements_2["el_b"+str(i)])):
for ele_2 in range(len(self.elements_2["el_b"+str(i)][ele])):
checkBox = self.checkBox_2["chbx_b"+str(i)+"-"+str(ele)+"-"+str(ele_2)]
if (checkBox is not None and checkBox.isChecked()):
selectedChoices.append(self.elements_2["el_b"+str(i)][ele][ele_2])
#element_i=[]
#hbox_pdos_i=[]
#for ele in range(len(elements)):
# element_i.extend(elements[ele])
# hbox_pdos_i.extend(hbox_pdos[ele])
#print("total",elements)
#print(checkBox)
#for ele in range(len(elements_i)):
# checkBox = hbox_pdos_i.itemAt(ele+1).widget()
# if (checkBox is not None and checkBox.isChecked()):
# selectedChoices.append(elements_i[ele])
#print("sele",selectedChoices)
return selectedChoices
def button_click_pdos_detail(self,button,table,button_clicked,x,elements,hbox_pdos,checkBox,lineEdit_x_l,lineEdit_x_r,lineEdit_y_l,lineEdit_y_r,linepara):
str_name=table.item(x, 0).text().strip()
#print("in button clicked",elements)
if button_clicked[x]==False:
button=self.sender()
button.setText("查看PDOS")
button_clicked[x] = True
self.pdos_show(str_name,self.get_selected_element_detail(elements,hbox_pdos,x,checkBox),lineEdit_x_l,lineEdit_x_r,lineEdit_y_l,lineEdit_y_r,linepara)
elif button_clicked[x]==True:
self.pdos_show(str_name,self.get_selected_element_detail(elements,hbox_pdos,x,checkBox),lineEdit_x_l,lineEdit_x_r,lineEdit_y_l,lineEdit_y_r,linepara)
def get_selected_element(self,elements,hbox_pdos,i,checkBox):
selectedChoices = []
#print("total",elements)
#print(checkBox)
for ele in range(len(elements)):
checkBox = hbox_pdos.itemAt(ele+1).widget()
if (checkBox is not None and checkBox.isChecked()):
selectedChoices.append(elements[ele])
#print("sele",selectedChoices)
return selectedChoices
def button_click_pdos(self,button,table,button_clicked,x,elements,hbox_pdos,checkBox,lineEdit_x_l,lineEdit_x_r,lineEdit_y_l,lineEdit_y_r,linepara):
str_name=table.item(x, 0).text().strip()
#print("in button clicked",elements)
if button_clicked[x]==False:
button=self.sender()
button.setText("查看PDOS")
button_clicked[x] = True
self.pdos_show(str_name,self.get_selected_element(elements,hbox_pdos,x,checkBox),lineEdit_x_l,lineEdit_x_r,lineEdit_y_l,lineEdit_y_r,linepara)
elif button_clicked[x]==True:
self.pdos_show(str_name,self.get_selected_element(elements,hbox_pdos,x,checkBox),lineEdit_x_l,lineEdit_x_r,lineEdit_y_l,lineEdit_y_r,linepara)
def button_click_pdos_diy(self,button,table,button_clicked,x,lineEdit_x_l,lineEdit_x_r,lineEdit_y_l,lineEdit_y_r,linepara,hidden_edit,hidden_label):
str_name=table.item(x, 0).text().strip()
#print("in button clicked",elements)
if button_clicked[x]==False:
button=self.sender()
button.setText("查看PDOS")
button_clicked[x] = True
self.pdos_show_diy(str_name,lineEdit_x_l,lineEdit_x_r,lineEdit_y_l,lineEdit_y_r,linepara,hidden_edit,hidden_label)
elif button_clicked[x]==True:
self.pdos_show_diy(str_name,lineEdit_x_l,lineEdit_x_r,lineEdit_y_l,lineEdit_y_r,linepara,hidden_edit,hidden_label)
def pdos_show(self,str_name,elements_sel,lineEdit_x_l,lineEdit_x_r,lineEdit_y_l,lineEdit_y_r,linepara):
file_input_tag=[]
for root,dirs,files in os.walk(Current_dir+"/"+str_name):
for file in files:
if "in_scf" in file or "in_relax" in file:
file_input_tag.append(file)
if len(file_input_tag)==0:
raise ValueError("No input found!The input shall be named with \'in_scf\' or '\in_relax\'!")
spin_mode=0