/usr/share/pyshared/ase/gui/dft.py is in python-ase 3.6.0.2515-1.1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 | #!/usr/bin/env python
from math import sqrt
import gtk
from gettext import gettext as _
from ase.gui.widgets import pack, Help
class DFT(gtk.Window):
def __init__(self, gui):
gtk.Window.__init__(self)
self.set_title(_('DFT'))
vbox = gtk.VBox()
combo = gtk.combo_box_new_text()
self.xcfuncs = 'None LDA PBE revPBE RPBE PW91 EXX PBE0'.split()
for xc in self.xcfuncs:
combo.append_text(xc)
pack(vbox, [gtk.Label(_('XC-functional: ')), combo])
button=radio(None,monkhorstpack)
button=radio(button, special)
pack(vbox, gtk.Label(_('Repeat atoms:')))
self.kpts = [gtk.Adjustment(r, 1, 99, 1) for r in gui.atoms.repeat]
pack(vbox, [gtk.SpinButton(r, 0, 0) for r in self.repeat])
for r in self.repeat:
r.connect('value-changed', self.change)
close = pack(vbox, gtk.Button(_('Close')))
close.connect('clicked', lambda widget: self.destroy())
self.add(vbox)
vbox.show()
self.show()
self.gui = gui
xc = gui.atoms.dft.get('xc', 'None')
combo.set_active(self.xcfuncs.index(xc))
def selected(self, button):
self.gui.atoms.dynamic = ~self.gui.atoms.selected
self.gui.draw()
def immobile(self, button):
self.gui.atoms.set_dynamic()
self.gui.draw()
def clear(self, button):
self.gui.atoms.dynamic[:] = True
self.gui.draw()
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