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gg.py
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gg.py
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#!/usr/bin/env python
'''
gg.py: GUI for gpawsolve.py
Usage: $ gg.py
'''
import os, io, sys
from shlex import split
import tkinter as tk
import tkinter.ttk as ttk
from tkinter import filedialog, BooleanVar, StringVar
import pathlib
import subprocess
import shutil
from ase.visualize import view
from ase.io import read, write
PROJECT_PATH = os.path.abspath(os.path.dirname(__file__))
WORK_PATH = os.getcwd()
class gg:
''' Main class'''
Struct = ""
StructLoaded = False
def __init__(self, master=None):
global DOS_calcvar, Band_calcvar, Density_calcvar, Optical_calcvar, Spin_calcvar, GWppavar, GWq0correctionvar, GWnblockvar
global EpsXvar, EpsYvar, EpsZvar, ShearYZvar, ShearXZvar, ShearXYvar, restartvar
global Struct, StructLoaded
def onOpen():
''' This is the open button's behaviour on the first tab.'''
global basename, basepath, textfilenamepath
global Struct, StructLoaded
textfile = filedialog.askopenfilename(initialdir = os.getcwd(), title = "Open file",
filetypes = (("CIF files","*.cif"),
("All files","*.*")))
textfilenamepath = textfile
p = pathlib.PurePath(textfilenamepath)
basename = StringVar()
basename = pathlib.Path(textfilenamepath).stem
basepath = StringVar()
basepath = p.parents[0]
#textfile.close()
self.text1.insert(tk.END, "File opened: "+basename+" \n")
# Opening a working directory
#if not os.path.isdir(os.path.join(basepath,basename)):
#os.makedirs(os.path.join(basepath,basename), exist_ok=True)
asestruct = read(textfilenamepath, index='-1')
Struct = asestruct
StructLoaded = True
write(os.path.join(p.parents[0], basename)+'_InitialStructure.png', asestruct)
self.structureimage = tk.PhotoImage(file=os.path.join(p.parents[0], basename)+'_InitialStructure.png')
self.button2.configure(image=self.structureimage, style='Toolbutton', text='button2')
def onConfigOpen():
''' This is the Configuration file open button's behaviour on the first tab.'''
global configname
textfile = filedialog.askopenfilename(initialdir = WORK_PATH, title = "Open file",
filetypes = (("PY files","*.py"),
("All files","*.*")))
configname = textfile
# Prepare a temporary config file for process
shutil.copy2(textfile, os.path.join(WORK_PATH,pathlib.Path(configname).stem+'_temp.py'))
configname = os.path.join(WORK_PATH, pathlib.Path(configname).stem+'_temp.py')
# Loading config file
sys.path.append(WORK_PATH)
config = __import__(pathlib.Path(configname).stem)
# There must be some elegant way to do this.
if config.Mode == 'PW':
self.Modettk.current(0)
elif config.Mode == 'PW-GW':
self.Modettk.current(1)
elif config.Mode == 'EXX':
self.Modettk.current(2)
elif config.Mode == 'LCAO':
self.Modettk.current(3)
elif config.Mode == 'FD':
self.Modettk.current(4)
else:
self.Modettk.current(0)
if config.DOS_calc == True:
DOS_calcvar.set(True)
else:
DOS_calcvar.set(False)
if config.Band_calc == True:
Band_calcvar.set(True)
else:
Band_calcvar.set(False)
if config.Density_calc == True:
Density_calcvar.set(True)
else:
Density_calcvar.set(False)
if config.Optical_calc == True:
Optical_calcvar.set(True)
else:
Optical_calcvar.set(False)
self.fmaxvalttk.delete('0', 'end')
self.fmaxvalttk.insert('0', config.fmaxval)
self.cut_off_energyttk.delete('0', 'end')
self.cut_off_energyttk.insert('0', config.cut_off_energy)
self.kpts_xttk.delete('0', 'end')
self.kpts_xttk.insert('0', config.kpts_x)
self.kpts_yttk.delete('0', 'end')
self.kpts_yttk.insert('0', config.kpts_y)
self.kpts_zttk.delete('0', 'end')
self.kpts_zttk.insert('0', config.kpts_z)
self.band_pathttk.delete('0', 'end')
self.band_pathttk.insert('0', config.band_path)
self.band_npointsttk.delete('0', 'end')
self.band_npointsttk.insert('0', config.band_npoints)
self.energy_maxttk.delete('0', 'end')
self.energy_maxttk.insert('0', config.energy_max)
# Hubbard
self.Hubbardttk.delete('0', 'end')
if hasattr(config, 'Hubbard'):
self.Hubbardttk.insert('0', str(config.Hubbard))
else:
self.Hubbardttk.insert('0', '{}')
if config.XC_calc == 'LDA':
self.XC_calcttk.current(0)
elif config.XC_calc == 'PBE':
self.XC_calcttk.current(1)
elif config.XC_calc == 'revPBE':
self.XC_calcttk.current(2)
elif config.XC_calc == 'RPBE':
self.XC_calcttk.current(3)
elif config.XC_calc == 'PBE0':
self.XC_calcttk.current(4)
elif config.XC_calc == 'HSE06':
self.XC_calcttk.current(5)
else:
self.XC_calcttk.current(0)
if config.Spin_calc == True:
Spin_calcvar.set(True)
else:
Spin_calcvar.set(False)
self.Magmom_per_atomttk.delete('0', 'end')
self.Magmom_per_atomttk.insert('0', config.Magmom_per_atom)
self.gridrefttk.delete('0', 'end')
self.gridrefttk.insert('0', config.gridref)
# ---------GW Parameters---------
# GWtype
if config.GWtype == 'GW0':
self.GWtypettk.current(0)
elif config.GWtype == 'G0W0':
self.GWtypettk.current(1)
else:
self.GWtypettk.current(0)
# GWkpoints
self.GWkpointsttk.delete('0', 'end')
if hasattr(config, 'GWkpoints'):
self.GWkpointsttk.insert('0', str(config.GWkpoints.tolist()))
else:
self.GWkpointsttk.insert('0', '[[0.0, 0.0, 0.0], [1 / 3, 1 / 3, 0], [0.0, 0.0, 0.0]]')
# GWtruncation
if config.GWtruncation is None:
self.GWtruncationttk.current(0)
elif config.GWtruncation == '2D':
self.GWtruncationttk.current(1)
elif config.GWtruncation == '1D':
self.GWtruncationttk.current(2)
elif config.GWtruncation == '0D':
self.GWtruncationttk.current(3)
elif config.GWtruncation == 'wigner-seitz':
self.GWtruncationttk.current(4)
else:
self.GWtypettk.current(4)
# GWcut_off_energy
self.GWcut_off_energyttk.delete('0', 'end')
self.GWcut_off_energyttk.insert('0', config.GWcut_off_energy)
# GWbandVB
self.GWbandVBttk.delete('0', 'end')
self.GWbandVBttk.insert('0', config.GWbandVB)
# GWbandCB
self.GWbandCBttk.delete('0', 'end')
self.GWbandCBttk.insert('0', config.GWbandCB)
# GWppa
if config.GWppa == True:
GWppavar.set(True)
else:
GWppavar.set(False)
# GWq0correction
if config.GWq0correction == True:
GWq0correctionvar.set(True)
else:
GWq0correctionvar.set(False)
# GWnblock
if config.GWnblock == True:
GWnblockvar.set(True)
else:
GWnblockvar.set(False)
# ---------Optical------------
self.num_of_bandsttk.delete('0', 'end')
self.num_of_bandsttk.insert('0', config.num_of_bands)
self.optFDsmearttk.delete('0', 'end')
self.optFDsmearttk.insert('0', config.optFDsmear)
self.optetattk.delete('0', 'end')
self.optetattk.insert('0', config.opteta)
self.optdomega0ttk.delete('0', 'end')
self.optdomega0ttk.insert('0', config.optdomega0)
self.optnblocksttk.delete('0', 'end')
self.optnblocksttk.insert('0', config.optnblocks)
self.optomega2ttk.delete('0', 'end')
self.optomega2ttk.insert('0', config.optomega2)
self.optecutttk.delete('0', 'end')
self.optecutttk.insert('0', config.optecut)
if config.whichstrain[0] == True:
EpsXvar.set(True)
else:
EpsXvar.set(False)
if config.whichstrain[1] == True:
EpsYvar.set(True)
else:
EpsYvar.set(False)
if config.whichstrain[2] == True:
EpsZvar.set(True)
else:
EpsZvar.set(False)
if config.whichstrain[3] == True:
ShearYZvar.set(True)
else:
ShearYZvar.set(False)
if config.whichstrain[4] == True:
ShearXZvar.set(True)
else:
ShearXZvar.set(False)
if config.whichstrain[5] == True:
ShearXYvar.set(True)
else:
ShearXYvar.set(False)
self.MPIcoresttk.delete('0', 'end')
self.MPIcoresttk.insert('0', config.MPIcores)
self.text1.insert(tk.END, "Configuration loaded, please continue with Input parameters tab \n")
def onCalculate():
'''Calculate button's behaviour'''
#Firstly, lets save all options to config file.
with open(configname, 'w') as f1:
print("import numpy as np", end="\n", file=f1)
if self.Modettk.get() == 'PW':
print("Mode = 'PW'", end="\n", file=f1)
elif self.Modettk.get() == 'PW-GW':
print("Mode = 'PW-GW'", end="\n", file=f1)
elif self.Modettk.get() == 'EXX':
print("Mode = 'EXX'", end="\n", file=f1)
elif self.Modettk.get() == 'LCAO':
print("Mode = 'LCAO'", end="\n", file=f1)
elif self.Modettk.get() == 'FD':
print("Mode = 'FD'", end="\n", file=f1)
else:
print("Mode = 'PW'", end="\n", file=f1)
print("DOS_calc = "+ str(DOS_calcvar.get()), end="\n", file=f1)
print("Band_calc = "+ str(Band_calcvar.get()), end="\n", file=f1)
print("Density_calc = "+ str(Density_calcvar.get()), end="\n", file=f1)
print("Optical_calc = "+ str(Optical_calcvar.get()), end="\n", file=f1)
print("fmaxval = "+ str(self.fmaxvalttk.get()), end="\n", file=f1)
print("cut_off_energy = "+ str(self.cut_off_energyttk.get()), end="\n", file=f1)
print("kpts_x = "+ str(self.kpts_xttk.get()), end="\n", file=f1)
print("kpts_y = "+ str(self.kpts_yttk.get()), end="\n", file=f1)
print("kpts_z = "+ str(self.kpts_zttk.get()), end="\n", file=f1)
print("band_path = '"+ str(self.band_pathttk.get())+"'", end="\n", file=f1)
print("band_npoints = "+ str(self.band_npointsttk.get()), end="\n", file=f1)
print("energy_max = "+ str(self.energy_maxttk.get()), end="\n", file=f1)
print("Hubbard = "+ str(self.Hubbardttk.get()), end="\n", file=f1)
if self.XC_calcttk.get() == 'LDA':
print("XC_calc = 'LDA'", end="\n", file=f1)
elif self.XC_calcttk.get() == 'PBE':
print("XC_calc = 'PBE'", end="\n", file=f1)
elif self.XC_calcttk.get() == 'revPBE':
print("XC_calc = 'revPBE'", end="\n", file=f1)
elif self.XC_calcttk.get() == 'RPBE':
print("XC_calc = 'RPBE'", end="\n", file=f1)
elif self.XC_calcttk.get() == 'PBE0':
print("XC_calc = 'PBE0'", end="\n", file=f1)
elif self.XC_calcttk.get() == 'HSE06':
print("XC_calc = 'HSE06'", end="\n", file=f1)
else:
print("XC_calc = 'LDA'", end="\n", file=f1)
print("Spin_calc = "+ str(Spin_calcvar.get()), end="\n", file=f1)
print("Magmom_per_atom = "+ str(self.Magmom_per_atomttk.get()), end="\n", file=f1)
print("gridref = "+ str(self.gridrefttk.get()), end="\n", file=f1)
# ---------GW Parameters------------
# GWtype
if self.GWtypettk.get() == 'GW0':
print("GWtype = 'GW0'", end="\n", file=f1)
elif self.GWtypettk.get() == 'G0W0':
print("GWtype = 'G0W0'", end="\n", file=f1)
else:
print("GWtype = 'GW0'", end="\n", file=f1)
# GWtruncation
if self.GWtruncationttk.get() == '':
print("GWtruncation = None", end="\n", file=f1)
elif self.GWtruncationttk.get() == '2D':
print("GWtruncation = '2D'", end="\n", file=f1)
elif self.GWtruncationttk.get() == '1D':
print("GWtruncation = '1D'", end="\n", file=f1)
elif self.GWtruncationttk.get() == '0D':
print("GWtruncation = '0D'", end="\n", file=f1)
else:
print("GWtruncation = 'wigner-seitz'", end="\n", file=f1)
# GWkpoints
print("GWkpoints = np.array("+ str(self.GWkpointsttk.get())+")", end="\n", file=f1)
# GWcut_off_energy
print("GWcut_off_energy = "+ str(self.GWcut_off_energyttk.get()), end="\n", file=f1)
# GWbandVB
print("GWbandVB = "+ str(self.GWbandVBttk.get()), end="\n", file=f1)
# GWbandCB
print("GWbandCB = "+ str(self.GWbandCBttk.get()), end="\n", file=f1)
# GWppa
print("GWppa = "+ str(GWppavar.get()), end="\n", file=f1)
# GWq0correction
print("GWq0correction = "+ str(GWq0correctionvar.get()), end="\n", file=f1)
# GWnblock
print("GWnblock = "+ str(GWnblockvar.get()), end="\n", file=f1)
# ---------Optical------------
print("num_of_bands = "+ str(self.num_of_bandsttk.get()), end="\n", file=f1)
print("optFDsmear = "+ str(self.optFDsmearttk.get()), end="\n", file=f1)
print("opteta = "+ str(self.optetattk.get()), end="\n", file=f1)
print("optdomega0 = "+ str(self.optdomega0ttk.get()), end="\n", file=f1)
print("optnblocks = "+ str(self.optnblocksttk.get()), end="\n", file=f1)
print("optomega2 = "+ str(self.optomega2ttk.get()), end="\n", file=f1)
print("optecut = "+ str(self.optecutttk.get()), end="\n", file=f1)
print("whichstrain = ["+str(EpsXvar.get())+", "+str(EpsYvar.get())+", "+str(EpsZvar.get())+", "+str(ShearYZvar.get())+", "+str(ShearXZvar.get())+", "+str(ShearXYvar.get())+"]", end="\n", file=f1)
# This feature is not used by gpawsolve.py, this is only usable for gg.py
print("MPIcores = "+ str(self.MPIcoresttk.get()), end="\n", file=f1)
# Running the gpawsolve.py. Firstly, let's define a command, then proceed it.
if restartvar == True:
gpawcommand = 'mpirun -np '+str(self.MPIcoresttk.get())+' gpawsolve.py -o -r -d -c '+str(configname)+' -i '+str(textfilenamepath)
else:
gpawcommand = 'mpirun -np '+str(self.MPIcoresttk.get())+' gpawsolve.py -o -d -c '+str(configname)+' -i '+str(textfilenamepath)
proc = subprocess.Popen(split(gpawcommand), shell=False, stdout = subprocess.PIPE)
self.text1.insert(tk.END, "Command executed: "+gpawcommand+" \n")
# Save stdout as a log
#sys.path.append(os.path.abspath(configname))
#config = __import__(pathlib.Path(configname).stem)
#Looking for working directory
if not os.path.isdir(os.path.join(os.path.dirname(configname), basename)):
os.makedirs(os.path.join(os.path.dirname(configname), basename), exist_ok=True)
with open(os.path.join(os.path.join(os.path.dirname(configname), basename), basename)+"-STDOUT-Log.txt", 'w') as f2:
for line in io.TextIOWrapper(proc.stdout, encoding="utf-8"): # or another encoding
self.text4.insert(tk.END, line)
print(line, end="\n", file=f2)
self.text1.insert(tk.END, "Calculation finished... \n")
self.text1.insert(tk.END, "STDOUT is also saved as log file. \n")
# Read final cif file and save it as png:
# /home/sblisesivdin/gpaw-tools-main/Cr2O_mp-1206821_primitive/Cr2O_mp-1206821_primitive-STDOUT-Log.txt
asestruct = read(os.path.join(os.path.join(os.path.dirname(configname), basename), basename)+"-Final.cif", index='-1')
write(os.path.join(os.path.join(os.path.dirname(configname), basename), basename)+'_FinalStructure.png', asestruct),
shutil.move(os.path.join(basepath, basename)+'_InitialStructure.png', os.path.join(os.path.join(os.path.dirname(configname), basename), basename+'_InitialStructure.png'))
os.remove(configname)
self.text1.insert(tk.END, "Initial and Final Structure PNG files are saved to "+os.path.dirname(configname)+"/"+basename+" folder \n")
def onASEload():
'''When the user click on the structure image'''
global Struct, StructLoaded
if StructLoaded == True:
# Open ASE GUI
view(Struct)
# build gui
self.toplevel1 = tk.Tk() if master is None else tk.Toplevel(master)
self.frame2 = ttk.Frame(self.toplevel1)
self.notebookUpper = ttk.Notebook(self.frame2)
self.frame1 = ttk.Frame(self.notebookUpper)
self.loadCIFfilettk = ttk.Button(self.frame1)
self.loadCIFfilettk.configure(state='normal', text='Load Input (CIF, XSF, XSD, XYZ, etc.) File')
self.loadCIFfilettk.pack(pady='10', side='top')
self.loadCIFfilettk.configure(command=onOpen)
self.loadConfigfilettk = ttk.Button(self.frame1)
self.loadConfigfilettk.configure(state='normal', text='Load Configuration File')
self.loadConfigfilettk.pack(pady='10', side='top')
self.loadConfigfilettk.configure(command=onConfigOpen)
self.button2 = ttk.Button(self.frame1)
self.structureimage = tk.PhotoImage(file=os.path.join(PROJECT_PATH,'gui_files/gg_full.png'))
self.button2.configure(image=self.structureimage, style='Toolbutton', text='button2')
self.button2.pack(side='top')
self.button2.configure(command=onASEload)
self.frame1.configure(height='200', width='200')
self.frame1.pack(side='top')
self.notebookUpper.add(self.frame1, text='Load Structure')
self.frame4 = ttk.Frame(self.notebookUpper)
self.frame5 = ttk.Frame(self.frame4)
self.labelframe1 = ttk.Labelframe(self.frame5)
self.frame6 = ttk.Frame(self.labelframe1)
self.label1 = ttk.Label(self.frame6)
self.label1.configure(text='Calculator')
self.label1.pack(side='left')
self.Modettk = ttk.Combobox(self.frame6)
self.Modettk.configure(values=('PW', 'PW-GW', 'EXX', 'LCAO', 'FD'), state='readonly')
self.Modettk.pack(side='top')
self.Modettk.current(0)
self.frame6.configure(height='200', width='200')
self.frame6.pack(side='top')
# Setting DOS_calc related checkbutton
self.DOS_calcttk = ttk.Checkbutton(self.labelframe1)
DOS_calcvar = BooleanVar()
self.DOS_calcttk.configure(state='normal', variable = DOS_calcvar, onvalue=True, offvalue=False, takefocus=False, text='DOS Calculation')
self.DOS_calcttk.pack(side='top')
self.Band_calcttk = ttk.Checkbutton(self.labelframe1)
Band_calcvar = BooleanVar()
self.Band_calcttk.configure(variable = Band_calcvar, onvalue=True, offvalue=False, text='Band Structure Calculation')
self.Band_calcttk.pack(side='top')
self.Density_calcttk = ttk.Checkbutton(self.labelframe1)
Density_calcvar = BooleanVar()
self.Density_calcttk.configure(variable = Density_calcvar, onvalue=True, offvalue=False,text='All-Electron Density Calculation')
self.Density_calcttk.pack(side='top')
self.checkbutton4 = ttk.Checkbutton(self.labelframe1)
Optical_calcvar = BooleanVar()
self.checkbutton4.configure(variable = Optical_calcvar, onvalue=True, offvalue=False, text='Optical Properties Calculation')
self.checkbutton4.pack(side='top')
self.labelframe1.configure(height='200', text='Calculator Settings', width='200')
self.labelframe1.pack(side='left')
self.labelframe2 = ttk.Labelframe(self.frame5)
self.frame7 = ttk.Frame(self.labelframe2)
self.label5 = ttk.Label(self.frame7)
self.label5.configure(text='Maximum Force')
self.label5.pack(side='left')
self.fmaxvalttk = ttk.Entry(self.frame7)
self.fmaxvalttk.delete('0', 'end')
self.fmaxvalttk.insert('0', '0.05')
self.fmaxvalttk.pack(side='top')
self.frame7.configure(height='200', width='200')
self.frame7.pack(side='top')
self.frame8 = ttk.Frame(self.labelframe2)
self.label6 = ttk.Label(self.frame8)
self.label6.configure(text='Cut-off energy (eV)')
self.label6.pack(side='left')
self.cut_off_energyttk = ttk.Entry(self.frame8)
self.cut_off_energyttk.delete('0', 'end')
self.cut_off_energyttk.insert('0', '340')
self.cut_off_energyttk.pack(side='top')
self.frame8.configure(height='200', width='200')
self.frame8.pack(side='top')
self.frame9 = ttk.Frame(self.labelframe2)
self.label7 = ttk.Label(self.frame9)
self.label7.configure(text='K-points (x,y,z)')
self.label7.pack(side='left')
self.kpts_xttk = ttk.Entry(self.frame9)
self.kpts_xttk.configure(width='4')
self.kpts_xttk.delete('0', 'end')
self.kpts_xttk.insert('0', '1')
self.kpts_xttk.pack(side='left')
self.kpts_yttk = ttk.Entry(self.frame9)
self.kpts_yttk.configure(width='4')
self.kpts_yttk.delete('0', 'end')
self.kpts_yttk.insert('0', '1')
self.kpts_yttk.pack(side='left')
self.kpts_zttk = ttk.Entry(self.frame9)
self.kpts_zttk.configure(width='4')
self.kpts_zttk.delete('0', 'end')
self.kpts_zttk.insert('0', '1')
self.kpts_zttk.pack(side='top')
self.frame9.configure(height='200', width='200')
self.frame9.pack(side='top')
self.frame10 = ttk.Frame(self.labelframe2)
self.label8 = ttk.Label(self.frame10)
self.label8.configure(text='Band Path (G:for Gamma)')
self.label8.pack(side='left')
self.band_pathttk = ttk.Entry(self.frame10)
self.band_pathttk.delete('0', 'end')
self.band_pathttk.insert('0', 'G')
self.band_pathttk.pack(side='top')
self.frame10.configure(height='200', width='200')
self.frame10.pack(side='top')
self.frame11 = ttk.Frame(self.labelframe2)
self.label9 = ttk.Label(self.frame11)
self.label9.configure(text='# of points between symmetry points')
self.label9.pack(side='left')
self.band_npointsttk = ttk.Entry(self.frame11)
self.band_npointsttk.delete('0', 'end')
self.band_npointsttk.insert('0', '40')
self.band_npointsttk.pack(side='top')
self.frame11.configure(height='200', width='200')
self.frame11.pack(side='top')
self.frame12 = ttk.Frame(self.labelframe2)
self.label10 = ttk.Label(self.frame12)
self.label10.configure(text='Maximum energy')
self.label10.pack(side='left')
self.energy_maxttk = ttk.Entry(self.frame12)
self.energy_maxttk.delete('0', 'end')
self.energy_maxttk.insert('0', '10')
self.energy_maxttk.pack(side='top')
self.frame12.configure(height='200', width='200')
self.frame12.pack(side='top')
# Hubbard
self.frameHubbard = ttk.Frame(self.labelframe2)
self.labelHubbard = ttk.Label(self.frameHubbard)
self.labelHubbard.configure(text='Hubbard Params.({} for none):')
self.labelHubbard.pack(side='left')
self.Hubbardttk = ttk.Entry(self.frameHubbard)
self.Hubbardttk.delete('0', 'end')
self.Hubbardttk.insert('0', '{}')
self.Hubbardttk.pack(side='top')
self.frameHubbard.configure(height='200', width='200')
self.frameHubbard.pack(side='top')
self.frame14 = ttk.Frame(self.labelframe2)
self.label11 = ttk.Label(self.frame14)
self.label11.configure(text='Exchange Correlation (PBE0 and HSE06 are for EXX)')
self.label11.pack(side='left')
self.XC_calcttk = ttk.Combobox(self.frame14)
self.XC_calcttk.configure(values=('LDA', 'PBE', 'revPBE', 'RPBE' , 'PBE0', 'HSE06'), state='readonly')
self.XC_calcttk.pack(side='top')
self.XC_calcttk.current(0)
self.frame14.configure(height='200', width='200')
self.frame14.pack(side='top')
self.frame15 = ttk.Frame(self.labelframe2)
self.Spin_calcttk = ttk.Checkbutton(self.frame15)
Spin_calcvar = BooleanVar()
self.Spin_calcttk.configure(variable = Spin_calcvar, onvalue=True, offvalue=False, text='Spin-polarized calculation')
self.Spin_calcttk.pack(side='top')
self.frame15.configure(height='200', width='200')
self.frame15.pack(side='top')
# Magmom_per_atom
self.frameMagmom_per_atom = ttk.Frame(self.labelframe2)
self.labelMagmom_per_atom = ttk.Label(self.frameMagmom_per_atom)
self.labelMagmom_per_atom.configure(text='Magnetic moment per atom')
self.labelMagmom_per_atom.pack(side='left')
self.Magmom_per_atomttk = ttk.Entry(self.frameMagmom_per_atom)
self.Magmom_per_atomttk.delete('0', 'end')
self.Magmom_per_atomttk.insert('0', '1.0')
self.Magmom_per_atomttk.pack(side='top')
self.frameMagmom_per_atom.configure(height='200', width='200')
self.frameMagmom_per_atom.pack(side='top')
self.frame16 = ttk.Frame(self.labelframe2)
self.label13 = ttk.Label(self.frame16)
self.label13.configure(text='Grid size for electron density calc')
self.label13.pack(side='left')
self.gridrefttk = ttk.Entry(self.frame16)
self.gridrefttk.delete('0', 'end')
self.gridrefttk.insert('0', '4')
self.gridrefttk.pack(side='top')
self.frame16.configure(height='200', width='200')
self.frame16.pack(side='top')
self.labelframe2.configure(height='200', text='Electronic Calculation Parameters', width='200')
self.labelframe2.pack(side='left')
self.labelframe3 = ttk.Labelframe(self.frame5)
self.frame17 = ttk.Frame(self.labelframe3)
self.label14 = ttk.Label(self.frame17)
self.label14.configure(text='Number of bands')
self.label14.pack(side='left')
self.num_of_bandsttk = ttk.Entry(self.frame17)
self.num_of_bandsttk.delete('0', 'end')
self.num_of_bandsttk.insert('0', '16')
self.num_of_bandsttk.pack(side='top')
self.frame17.configure(height='200', width='200')
self.frame17.pack(side='top')
self.frame18 = ttk.Frame(self.labelframe3)
self.label15 = ttk.Label(self.frame18)
self.label15.configure(text='Fermi-Dirac smearing value')
self.label15.pack(side='left')
self.optFDsmearttk = ttk.Entry(self.frame18)
self.optFDsmearttk.delete('0', 'end')
self.optFDsmearttk.insert('0', '0.05')
self.optFDsmearttk.pack(side='top')
self.frame18.configure(height='200', width='200')
self.frame18.pack(side='top')
self.frame19 = ttk.Frame(self.labelframe3)
self.label16 = ttk.Label(self.frame19)
self.label16.configure(text='Eta value')
self.label16.pack(side='left')
self.optetattk = ttk.Entry(self.frame19)
self.optetattk.delete('0', 'end')
self.optetattk.insert('0', '0.05')
self.optetattk.pack(side='top')
self.frame19.configure(height='200', width='200')
self.frame19.pack(side='top')
self.frame20 = ttk.Frame(self.labelframe3)
self.label17 = ttk.Label(self.frame20)
self.label17.configure(text='Domega0 value')
self.label17.pack(side='left')
self.optdomega0ttk = ttk.Entry(self.frame20)
self.optdomega0ttk.delete('0', 'end')
self.optdomega0ttk.insert('0', '0.02')
self.optdomega0ttk.pack(side='top')
self.frame20.configure(height='200', width='200')
self.frame20.pack(side='top')
#optnblocks
self.frame21 = ttk.Frame(self.labelframe3)
self.label18 = ttk.Label(self.frame21)
self.label18.configure(text='n-blocks number')
self.label18.pack(side='left')
self.optnblocksttk = ttk.Entry(self.frame21)
self.optnblocksttk.delete('0', 'end')
self.optnblocksttk.insert('0', '4')
self.optnblocksttk.pack(side='top')
self.frame21.configure(height='200', width='200')
self.frame21.pack(side='top')
#optomega2
self.frameoptomega2 = ttk.Frame(self.labelframe3)
self.labeloptomega2 = ttk.Label(self.frameoptomega2)
self.labeloptomega2.configure(text='omega2')
self.labeloptomega2.pack(side='left')
self.optomega2ttk = ttk.Entry(self.frameoptomega2)
self.optomega2ttk.delete('0', 'end')
self.optomega2ttk.insert('0', '0.05')
self.optomega2ttk.pack(side='top')
self.frameoptomega2.configure(height='200', width='200')
self.frameoptomega2.pack(side='top')
#optecut
self.frameoptecut = ttk.Frame(self.labelframe3)
self.labeloptecut = ttk.Label(self.frameoptecut)
self.labeloptecut.configure(text='Cut-off en. for opt.')
self.labeloptecut.pack(side='left')
self.optecutttk = ttk.Entry(self.frameoptecut)
self.optecutttk.delete('0', 'end')
self.optecutttk.insert('0', '100')
self.optecutttk.pack(side='top')
self.frameoptecut.configure(height='200', width='200')
self.frameoptecut.pack(side='top')
# Conf of top frame for opt
self.labelframe3.configure(height='200', text='Optical Calculation Parameters', width='200')
self.labelframe3.pack(side='left')
self.frame5.configure(height='200', width='200')
self.frame5.pack(side='top')
# Frame for strain
self.frame13 = ttk.Frame(self.frame4)
self.labelframe4 = ttk.Labelframe(self.frame13)
self.frame22 = ttk.Frame(self.labelframe4)
self.EpsXttk = ttk.Checkbutton(self.frame22)
EpsXvar = BooleanVar()
self.EpsXttk.configure(variable = EpsXvar, onvalue=True, offvalue=False, text='EpsX')
self.EpsXttk.pack(side='top')
self.EpsYttk = ttk.Checkbutton(self.frame22)
EpsYvar = BooleanVar()
self.EpsYttk.configure(variable = EpsYvar, onvalue=True, offvalue=False, text='EpsY')
self.EpsYttk.pack(side='top')
self.EpsZttk = ttk.Checkbutton(self.frame22)
EpsZvar = BooleanVar()
self.EpsZttk.configure(variable = EpsZvar, onvalue=True, offvalue=False, text='EpsZ')
self.EpsZttk.pack(side='top')
self.ShearYZttk = ttk.Checkbutton(self.frame22)
ShearYZvar = BooleanVar()
self.ShearYZttk.configure(variable = ShearYZvar, onvalue=True, offvalue=False, text='ShearYZ')
self.ShearYZttk.pack(side='top')
self.ShearXZttk = ttk.Checkbutton(self.frame22)
ShearXZvar = BooleanVar()
self.ShearXZttk.configure(variable = ShearXZvar, onvalue=True, offvalue=False, text='ShearXZ')
self.ShearXZttk.pack(side='top')
self.ShearXYttk = ttk.Checkbutton(self.frame22)
ShearXYvar = BooleanVar()
self.ShearXYttk.configure(variable = ShearXYvar, onvalue=True, offvalue=False, text='ShearXY')
self.ShearXYttk.pack(side='top')
self.frame22.configure(height='200', width='200')
self.frame22.pack(side='top')
self.labelframe4.configure(height='200', text='Strain Relaxation', width='200')
self.labelframe4.pack(side='left')
# Frame for GW parameters
self.GWframe = ttk.Frame(self.frame4)
self.labelGWframe = ttk.Labelframe(self.GWframe)
# GWtype
self.frameGWtype = ttk.Frame(self.labelGWframe)
self.labelGWtype = ttk.Label(self.frameGWtype)
self.labelGWtype.configure(text='GW type')
self.labelGWtype.pack(side='left')
self.GWtypettk = ttk.Combobox(self.frameGWtype)
self.GWtypettk.configure(values=('GW0', 'G0W0'), state='readonly')
self.GWtypettk.pack(side='top')
self.GWtypettk.current(0)
self.frameGWtype.configure(height='200', width='200')
self.frameGWtype.pack(side='top')
# GWkpoints
self.frameGWkpoints = ttk.Frame(self.labelGWframe)
self.labelGWkpoints = ttk.Label(self.frameGWkpoints)
self.labelGWkpoints.configure(text='GW K-points change as list [[kix,kiy,kiz],...]')
self.labelGWkpoints.pack(side='left')
self.GWkpointsttk = tk.Entry(self.frameGWkpoints)
self.GWkpointsttk.delete('0', 'end')
self.GWkpointsttk.insert('0', '[[0.0,0.0,0.0]]')
self.GWkpointsttk.pack(side='top')
self.frameGWkpoints.configure(height='200', width='200')
self.frameGWkpoints.pack(side='top')
# GWtruncation
self.frameGWtruncation = ttk.Frame(self.labelGWframe)
self.labelGWtruncation = ttk.Label(self.frameGWtruncation)
self.labelGWtruncation.configure(text='GW truncation')
self.labelGWtruncation.pack(side='left')
self.GWtruncationttk = ttk.Combobox(self.frameGWtruncation)
self.GWtruncationttk.configure(values=(None, '2D', '1D', '0D', 'wigner-seitz'), state='readonly')
self.GWtruncationttk.pack(side='top')
self.GWtruncationttk.current(4)
self.frameGWtruncation.configure(height='200', width='200')
self.frameGWtruncation.pack(side='top')
# GWcut_off_energy
self.frameGWcut_off_energy = ttk.Frame(self.labelGWframe)
self.labelGWcut_off_energy = ttk.Label(self.frameGWcut_off_energy)
self.labelGWcut_off_energy.configure(text='Cut-off en. for opt.')
self.labelGWcut_off_energy.pack(side='left')
self.GWcut_off_energyttk = ttk.Entry(self.frameGWcut_off_energy)
self.GWcut_off_energyttk.delete('0', 'end')
self.GWcut_off_energyttk.insert('0', '100')
self.GWcut_off_energyttk.pack(side='top')
self.frameGWcut_off_energy.configure(height='200', width='200')
self.frameGWcut_off_energy.pack(side='top')
# GWbandVB
self.frameGWbandVB = ttk.Frame(self.labelGWframe)
self.labelGWbandVB = ttk.Label(self.frameGWbandVB)
self.labelGWbandVB.configure(text='Valence band number')
self.labelGWbandVB.pack(side='left')
self.GWbandVBttk = ttk.Entry(self.frameGWbandVB)
self.GWbandVBttk.delete('0', 'end')
self.GWbandVBttk.insert('0', '8')
self.GWbandVBttk.pack(side='top')
self.frameGWbandVB.configure(height='200', width='200')
self.frameGWbandVB.pack(side='top')
# GWbandCB
self.frameGWbandCB = ttk.Frame(self.labelGWframe)
self.labelGWbandCB = ttk.Label(self.frameGWbandCB)
self.labelGWbandCB.configure(text='Conduction band number')
self.labelGWbandCB.pack(side='left')
self.GWbandCBttk = ttk.Entry(self.frameGWbandCB)
self.GWbandCBttk.delete('0', 'end')
self.GWbandCBttk.insert('0', '8')
self.GWbandCBttk.pack(side='top')
self.frameGWbandCB.configure(height='200', width='200')
self.frameGWbandCB.pack(side='top')
# GWppa
self.GWppattk = ttk.Checkbutton(self.labelGWframe)
GWppavar = BooleanVar()
self.GWppattk.configure(variable = GWppavar, onvalue=True, offvalue=False, text='Plasmon Pole Approximation')
self.GWppattk.pack(side='top')
# GWq0correction
self.GWq0correctionttk = ttk.Checkbutton(self.labelGWframe)
GWq0correctionvar = BooleanVar()
self.GWq0correctionttk.configure(variable = GWq0correctionvar, onvalue=True, offvalue=False, text='Analytic correction to the q=0 contribution')
self.GWq0correctionttk.pack(side='top')
# GWnblock
self.GWnblockttk = ttk.Checkbutton(self.labelGWframe)
GWnblockvar = BooleanVar()
self.GWnblockttk.configure(variable = GWnblockvar, onvalue=True, offvalue=False, text='Cuts chi0 into as many blocks to reduce mem.')
self.GWnblockttk.pack(side='top')
self.labelGWframe.configure(height='200', text='GW Parameters (Only applicable when Basis = PW-GW', width='200')
self.labelGWframe.pack(side='left')
self.GWframe.configure(height='200', width='200')
self.GWframe.pack(side='left')
# Frame for Other Parameters
self.labelframe5 = ttk.Labelframe(self.frame13)
self.restartttk = ttk.Checkbutton(self.labelframe5)
restartvar = BooleanVar()
self.restartttk.configure(variable = restartvar, onvalue=True, offvalue=False, text='Restart calculation from file')
self.restartttk.pack(side='top')
self.labelframe5.configure(height='200', text='General options', width='200')
self.labelframe5.pack(side='top')
self.frame13.configure(height='200', width='200')
self.frame13.pack(side='left')
self.frame4.configure(height='200', width='200')
self.frame4.pack(side='top')
# Input parameters notebook tab
self.notebookUpper.add(self.frame4, state='normal', text='Input Parameters')
self.frame3 = ttk.Frame(self.notebookUpper)
self.frame25 = ttk.Frame(self.frame3)
self.label21 = ttk.Label(self.frame25)
self.label21.configure(text='MPI core number')
self.label21.pack(side='left')
self.MPIcoresttk = ttk.Entry(self.frame25)
self.MPIcoresttk.delete('0', 'end')
self.MPIcoresttk.insert('0', '1')
self.MPIcoresttk.pack(side='top')
self.frame25.configure(height='200', width='200')
self.frame25.pack(side='top')
self.frame26 = ttk.Frame(self.frame3)
self.button3 = ttk.Button(self.frame26)
self.button3.configure(text='Start calculation')
self.button3.pack(side='top')
self.button3.configure(command=onCalculate)
self.frame26.configure(height='200', width='200')
self.frame26.pack(side='top')
self.frame27 = ttk.Frame(self.frame3)
self.text4 = tk.Text(self.frame27)
self.text4.configure(height='50', width='120')
self.text4.insert('0.0', 'gpawsolve.py stdout log: \n')
self.text4.pack(side='top')
self.frame27.configure(height='200', width='200')
self.frame27.pack(side='top')
self.frame3.configure(height='200', width='200')
self.frame3.pack(side='top')
self.notebookUpper.add(self.frame3, text='Calculate')
self.frame24 = ttk.Frame(self.notebookUpper)
self.text2 = tk.Text(self.frame24)
self.text2.configure(background='#4f4f4f', foreground='#ffffff', height='14', undo='false')
self.text2.configure(width='60', wrap='char')
_text_ = '''GG ([g]paw-tools [g]ui)
=======================
GG is a graphical user interface (GUI) for a
gpawsolve.py script, which aims simple and
expediting calculations with GPAW/ASE codes.
For licensing information, please refer to LICENSE file.'''
self.text2.insert('0.0', _text_)
self.text2.pack(side='left')
self.button1 = ttk.Button(self.frame24)
self.gg_fullsmall_png = tk.PhotoImage(file=os.path.join(PROJECT_PATH,'gui_files/gg_fullsmall.png'))
self.button1.configure(image=self.gg_fullsmall_png, state='normal', text='button1')
self.button1.pack(side='left')
self.frame24.configure(height='200', width='900')
self.frame24.pack(side='top')
self.notebookUpper.add(self.frame24, text='About')
self.notebookUpper.configure(height='500', width='900')
self.notebookUpper.pack(fill='x', side='top')
self.notebookBottom = ttk.Notebook(self.frame2)
self.text1 = tk.Text(self.notebookBottom)
self.text1.configure(background='#000000', foreground='#ffffff', height='10', width='50')
_text_ = '''Program started.\n'''
self.text1.insert('0.0', _text_)
self.text1.pack(side='top')
self.notebookBottom.add(self.text1, text='Message Log')
self.notebookBottom.configure(height='100', width='900')
self.notebookBottom.pack(fill='x', side='top')
self.frame2.configure(height='600', width='900')
self.frame2.pack(fill='both', side='top')
self.gg_png = tk.PhotoImage(file=os.path.join(PROJECT_PATH,'gui_files/gg.png'))
self.toplevel1.configure(height='600', width='900')
self.toplevel1.iconphoto(True, self.gg_png)
self.toplevel1.resizable(False, False)
self.toplevel1.title('gpaw-tools GUI')
# Main widget
self.mainwindow = self.toplevel1
def run(self):
'''Running the mainloop'''
self.mainwindow.mainloop()
if __name__ == '__main__':
app = gg()
app.run()