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VASP0.6.py
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VASP0.6.py
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# -*- coding: utf-8 -*-
# Improve and use it free !
import wx
class MDIFrame(wx.MDIParentFrame):
def __init__(self):
wx.MDIParentFrame.__init__(self, None, -1, "VASP", size = (800,600))
#--------------------------------------------------------------------------------------------
#-------------------------------------------- 菜单栏设置
#panel = wx.Panel(self)
#panel.SetBackgroundColour('Black')
menu1 = wx.Menu()
menu1.Append(5000, "&INCAR","计算参数文件")
menu1.Append(5001, "&KINPOINTS","K点设置文件")
menu1.Append(5002, "&POSCAR","几何结构信息文件")
menu1.Append(5003, "&POTCAR","原子赝势文件")
menu1.Append(5004, "&Exit","退出程序")
#---------------------------------
menu2 = wx.Menu()
menu2.Append(5005,"hello1","saysome")
menu2.Append(5006,"hello2","saysome")
menu2.Append(5007,"hello3","saysome")
#---------------------------------
menubar = wx.MenuBar()
menubar.Append(menu1, "&File")
menubar.Append(menu2, "&SomeThing")
#-----------------------------------------------------------
#---------------------------------------------菜单栏事件绑定
self.SetMenuBar(menubar)
self.Bind(wx.EVT_MENU, self.OnNewWindow, id = 5000)
self.Bind(wx.EVT_MENU, self.OnNewWindow1, id = 5001)
self.Bind(wx.EVT_MENU, self.OnNewWindow2, id = 5002)
self.Bind(wx.EVT_MENU, self.OnNewWindow3, id = 5003)
self.Bind(wx.EVT_MENU, self.OnExit, id = 5004)
#--------------------------------------------------创建状态栏
statusBar = self.CreateStatusBar()
#-----------------------------------------------------------
#----------------------------------------------菜单栏事件
def OnExit(self, evt):
self.Close(True)
#---------------------------------------------------------------------------------------------------------INCAR窗口
def OnNewWindow(self, evt):
win = wx.MDIChildFrame(self, -1, "INCAR", size = (780,510))
panel = wx.Panel(win)
#panel.SetBackgroundColour('Black')
#---------------------------------------------------------------------------
#--------------------------------------------------按钮
buttonA = wx.Button(panel, label = 'PRINT', pos = (405,430))
buttonB = wx.Button(panel, label = 'SAVE', pos = (510,430))
self.Bind(wx.EVT_BUTTON, self.OnClickA,buttonA)
self.Bind(wx.EVT_BUTTON, self.OnClickB,buttonB)
#--------------------------------------------------文本
text1 = wx.TextCtrl(panel, value="System name", style=wx.TE_MULTILINE,pos=(400, 10), size=(200, 400))
self.Bind(wx.EVT_TEXT_ENTER, self.OnText1, text1)
#------------------------------------------------------------------------------------------
#-------------------------------------------------------------------------------标签
labelA0 = wx.StaticText(panel, label = "初始参数部分：", pos = (10,10))
labelA1 = wx.StaticText(panel, label = "SYSTEM", pos = (10,40))
labelA2 = wx.StaticText(panel, label = "ISTART", pos = (10,70))#
labelA3 = wx.StaticText(panel, label = "ICHARG", pos = (10,100))#
labelA4 = wx.StaticText(panel, label = "PREC", pos = (10,130))#
labelA5 = wx.StaticText(panel, label = "LREAL", pos = (10,160))#
#------------------------------------------------------------------------------------------
labelB0 = wx.StaticText(panel, label = "自恰迭代部分：", pos = (10,190))
labelB1 = wx.StaticText(panel, label = "ENCUT", pos = (10,220))
labelB2 = wx.StaticText(panel, label = "ISPIN", pos = (10,250))
labelB3 = wx.StaticText(panel, label = "NELM", pos = (10,280))
labelB4 = wx.StaticText(panel, label = "EDIFF", pos = (10,310))
labelB5 = wx.StaticText(panel, label = "LCHARG", pos = (10,340))
labelB6 = wx.StaticText(panel, label = "LWAVE", pos = (10,370))
labelB7 = wx.StaticText(panel, label = "ISMEAR", pos = (10,400))
labelB8 = wx.StaticText(panel, label = "SIGMA", pos = (10,430))
#------------------------------------------------------------------------------------------
labelC0 = wx.StaticText(panel, label = "离子驰豫部分：", pos = (200,10))
labelC1 = wx.StaticText(panel, label = "IBRION", pos = (200,40))#
labelC2 = wx.StaticText(panel, label = "ISIF", pos = (200,70))#
labelC3 = wx.StaticText(panel, label = "NSW", pos = (200,100))
labelC4 = wx.StaticText(panel, label = "POTIM", pos = (200,130))
labelC5 = wx.StaticText(panel, label = "EDIFFG", pos = (200,160))
#------------------------------------------------------------------------------------------
labelD0 = wx.StaticText(panel, label = "态密度相关参数设置：", pos = (200,190))
labelD1 = wx.StaticText(panel, label = "NBANDS", pos = (200,220))
labelD2 = wx.StaticText(panel, label = "LORBIT", pos = (200,250))
labelD3 = wx.StaticText(panel, label = "ICHARG", pos = (200,280))
labelD4 = wx.StaticText(panel, label = "EMIN", pos = (200,310))
labelD5 = wx.StaticText(panel, label = "EMAX", pos = (200,340))
labelD6 = wx.StaticText(panel, label = "NEDOS", pos = (200,370))
#--------------------------------------------------------------------------------------------
#---------------------------------------------------------------------------------列表
self.A1=wx.TextCtrl(panel,-1,"",pos=(100,40),size=(80,-1)) #----------SYSTEM
self.A1.SetInsertionPoint(0)
self.Bind(wx.EVT_TEXT, self.A1_F, self.A1)
ListA2 = ['0', '1' , '2'] #----------ISTART
self.chA2 = wx.Choice(panel, -1, (100, 70), choices = ListA2)
self.Bind(wx.EVT_CHOICE, self.A2_F, self.chA2)
ListA3 = ['0', '1' , '2',"11","12"] #----------ICHARG
self.chA3 = wx.Choice(panel, -1, (100, 100), choices = ListA3)
self.Bind(wx.EVT_CHOICE, self.A3_F, self.chA3)
ListA4 = [ 'Low','Medium', 'High', 'Accurate'] #-----------PREC
self.chA4 = wx.Choice(panel, -1, (100, 130), choices = ListA4)
self.Bind(wx.EVT_CHOICE, self.A4_F, self.chA4)
ListA5 = ['FALSE', 'TRUE', 'ON', 'AUTO'] #-----------LREAL
self.chA5 = wx.Choice(panel, -1, (100, 160), choices = ListA5)
self.Bind(wx.EVT_CHOICE, self.A5_F, self.chA5)
#-------------------------------------------------------------
self.B1=wx.TextCtrl(panel,-1,"",pos=(100, 220),size=(80,-1)) #----------ENCUT
self.B1.SetInsertionPoint(0)
self.Bind(wx.EVT_TEXT, self.B1_F, self.B1)
self.B2 = wx.SpinCtrl(panel, -1, "", pos=(100, 250),size=(80,-1)) #----------ISPIN
self.B2.SetRange(1,100)
self.B2.SetValue(1)
self.Bind(wx.EVT_SPINCTRL, self.B2_F, self.B2)
self.Bind(wx.EVT_TEXT, self.B2_F1, self.B2)
ListB3 = ['10', '20', '30', '40', '50', '60','70', '80']
self.chB3 = wx.Choice(panel, -1, (100, 280), choices = ListB3)
self.Bind(wx.EVT_CHOICE, self.B3_F, self.chB3)
ListB4 = ['1E-01', '1E-02', '1E-03', '1E-04', '1E-05', '1E-06','1E-07', '1E-08']
self.chB4 = wx.Choice(panel, -1, (100, 310), choices = ListB4)
self.Bind(wx.EVT_CHOICE, self.B4_F, self.chB4)
ListB5 = ['TRUE', 'FALSE']#
self.chB5 = wx.Choice(panel, -1, (100, 340), choices = ListB5)
self.Bind(wx.EVT_CHOICE, self.B5_F, self.chB5)
ListB6 = ['TRUE', 'FALSE']#
self.chB6 = wx.Choice(panel, -1, (100, 370), choices = ListB6)
self.Bind(wx.EVT_CHOICE, self.B6_F, self.chB6)
ListB7 = ['-5', '-4', '-3', '-2', '-1', '0']#
self.chB7 = wx.Choice(panel, -1, (100, 400), choices = ListB7)
self.Bind(wx.EVT_CHOICE, self.B7_F, self.chB7)
ListB8 = ['0.1', '0.2']#
self.chB8 = wx.Choice(panel, -1, (100, 430), choices = ListB8)
self.Bind(wx.EVT_CHOICE, self.B8_F, self.chB8)
#---------------------------------------------------------------
ListC1 = ['-1', '0', '1', '2', '3', '4','5', '6', '7', '8']#
self.chC1 = wx.Choice(panel, -1, (300, 40), choices = ListC1)
self.Bind(wx.EVT_CHOICE, self.C1_F, self.chC1)
ListC2 = ['0', '1', '2', '3', '4', '5','6','7']
self.chC2 = wx.Choice(panel, -1, (300, 70), choices = ListC2)
self.Bind(wx.EVT_CHOICE, self.C2_F, self.chC2)
self.C3=wx.TextCtrl(panel,-1,"",pos=(300, 100),size=(80,-1)) #----------ENCUT
self.C3.SetInsertionPoint(0)
self.Bind(wx.EVT_TEXT, self.C3_F, self.C3)
self.C4=wx.TextCtrl(panel,-1,"",pos=(300, 130),size=(80,-1)) #----------ENCUT
self.C4.SetInsertionPoint(0)
self.Bind(wx.EVT_TEXT, self.C4_F, self.C4)
ListC5 = ['1E-01', '1E-02', '1E-03', '1E-04', '1E-05', '1E-06','1E-07', '1E-08']
self.chC5 = wx.Choice(panel, -1, (300, 160), choices = ListC5)
self.Bind(wx.EVT_CHOICE, self.C5_F, self.chC5)
#--------------------------------------------------------------
ListD1 = ['zero', 'one', 'two', 'three', 'four', 'five','six', 'seven', 'eight']
self.chD1 = wx.Choice(panel, -1, (300, 220), choices = ListD1)
self.Bind(wx.EVT_CHOICE, self.EvtChoice, self.chD1)
ListD2 = ['zero', 'one', 'two', 'three', 'four', 'five','six', 'seven', 'eight']
self.chD2 = wx.Choice(panel, -1, (300, 250), choices = ListD2)
self.Bind(wx.EVT_CHOICE, self.EvtChoice, self.chD2)
ListD3 = ['zero', 'one', 'two', 'three', 'four', 'five','six', 'seven', 'eight']
self.chD3 = wx.Choice(panel, -1, (300, 280), choices = ListD3)
self.Bind(wx.EVT_CHOICE, self.EvtChoice, self.chD3)
ListD4 = ['zero', 'one', 'two', 'three', 'four', 'five','six', 'seven', 'eight']
self.chD4 = wx.Choice(panel, -1, (300, 310), choices = ListD4)
self.Bind(wx.EVT_CHOICE, self.EvtChoice, self.chD4)
ListD5 = ['zero', 'one', 'two', 'three', 'four', 'five','six', 'seven', 'eight']
self.chD5 = wx.Choice(panel, -1, (300, 340), choices = ListD5)
self.Bind(wx.EVT_CHOICE, self.EvtChoice, self.chD5)
ListD6 = ['zero', 'one', 'two', 'three', 'four', 'five','six', 'seven', 'eight']
self.chD6 = wx.Choice(panel, -1, (300, 370), choices = ListD6)
self.Bind(wx.EVT_CHOICE, self.EvtChoice, self.chD6)
win.Show(True)
#--------------------------------------------------事件1
def OnClickA(self, evt):
print("hello")
def OnClickB(self, evt):
print("hi")
def OnText1 (self ,event):
print( event.GetString())
def A1_F (self, event): #-----SYSTEM
print( "SYSTEM = %s\n" % event.GetString() )
def A2_F(self, event): #-----ISTART
print('ISTART = %s\n' % event.GetString())
if event.GetString() == 'one':
print("well done")
def A3_F(self, event): #-----ICHARG
print('ICHARG = %s\n' % event.GetString())
if event.GetString() == 'one':
print("well done")
def A4_F (self, event): #-----PREC
print( 'PREC = %s\n' % event.GetString())
def A5_F(self, event): #-----LREAL
print('LREAL = %s\n' % event.GetString())
if event.GetString() == 'one':
print("well done")
def B1_F (self, event): #-----SYSTEM
print( "ENCUT = %s\n" % event.GetString() )
def B2_F(self, evt):
print( 'ISPIN = : %d\n' % self.B2.GetValue())
def B2_F1(self, evt):
print( 'ISPIN = %d\n' % self.B2.GetValue())
def B3_F(self, event): #-----NELM
print('NELM = %s\n' % event.GetString())
if event.GetString() == 'one':
print("well done")
def B4_F(self, event): #-----EDIFF
print('EDIFF = %s\n' % event.GetString())
if event.GetString() == 'one':
print("well done")
def B5_F(self, event): #-----LCHARG
print('LCHARG = %s\n' % event.GetString())
if event.GetString() == 'one':
print("well done")
def B6_F(self, event): #-----LWAVE
print('LWAVE = %s\n' % event.GetString())
if event.GetString() == 'one':
print("well done")
def B7_F(self, event): #-----ISMEAR
print('ISMEAR = %s\n' % event.GetString())
if event.GetString() == 'one':
print("well done")
def B8_F(self, event): #-----SIGMA
print('SIGMA = %s\n' % event.GetString())
if event.GetString() == 'one':
print("well done")
#----------------------------------------------
def C1_F(self, event): #-----SIGMA
print('IBRION = %s\n' % event.GetString())
if event.GetString() == 'one':
print("well done")
def C2_F(self, event): #-----SIGMA
print('ISIF = %s\n' % event.GetString())
if event.GetString() == 'one':
print("well done")
def C3_F(self, evt):
print( 'NSW = %s\n' % self.C3.GetValue())
def C4_F(self, evt):
print( 'POTIM = %s\n' % self.C4.GetValue())
def C5_F(self, event):
print('EDIFFG = %s\n' % event.GetString())
#self.chA1.Append("A new item")
if event.GetString() == 'one':
print("well done")
def EvtChoice(self, event):
print('EvtChoice: %s\n' % event.GetString())
#self.chA1.Append("A new item")
if event.GetString() == 'one':
print("well done")
#------------------------------------------------------------------------------------------
#---------------------------------------------------------------------------------------------------------KINPOINTS窗口
def OnNewWindow1(self, evt):
win = wx.MDIChildFrame(self, -1, "KINPOINTS")
panel = wx.Panel(win)
self.slider=wx.Slider(panel,100,1,1,10,pos=(25,60),size=(250,-1),style=wx.SL_HORIZONTAL|wx.SL_AUTOTICKS|wx.SL_LABELS)
self.slider.SetTickFreq(100)
#self.slider.SetPageSize(10)
self.Bind(wx.EVT_SLIDER, self.say, self.slider)
self.sc = wx.SpinCtrl(panel, -1, "", pos=(25, 120))
self.sc.SetRange(1,100)
self.sc.SetValue(5)
self.Bind(wx.EVT_SPINCTRL, self.OnSpin, self.sc)
self.Bind(wx.EVT_TEXT, self.OnText, self.sc)
self.basicText=wx.TextCtrl(panel,-1,"",pos=(25,180),size=(175,-1))
self.basicText.SetInsertionPoint(0)
self.Bind(wx.EVT_TEXT, self.printme, self.basicText)
win.Show(True)
#-------------------------------------------------------------------------事件2
def say(self, event):
print('OnSpin: %d\n' % self.slider.GetValue())
def OnSpin(self, evt):
print( 'OnSpin: %d\n' % self.sc.GetValue())
def OnText(self, evt):
print( 'OnText: %d\n' % self.sc.GetValue())
def printme (self ,event):
print( 'OnText: %s\n' % self.basicText.GetValue())
#--------------------------------------------------------------------------
#---------------------------------------------------------------------------------------------------------POSCAR窗口
def OnNewWindow2(self, evt):
win = wx.MDIChildFrame(self, -1, "POSCAR")
win.Show(True)
#---------------------------------------------------------------------------------------------------------POTCAR窗口
def OnNewWindow3(self, evt):
win = wx.MDIChildFrame(self, -1, "POTCAR")
win.Show(True)
#------------------------------------
#-------------------------------------------------------------------------
app = wx.App()
frame = MDIFrame()
frame.Show()
app.MainLoop()