def run(self, *args):
"User has pressed [Run]: run the minimization."
if not self.setup_atoms():
return
fmax = self.fmax.value
steps = self.steps.value
mininame = self.minimizers[self.algo.get_active()]
self.begin(mode="min", algo=mininame, fmax=fmax, steps=steps)
algo = getattr(ase.optimize, mininame)
try:
logger_func = self.gui.simulation['progress'].get_logger_stream
except (KeyError, AttributeError):
logger = None
else:
logger = logger_func() # Don't catch errors in the function.
# Display status message
self.status_label.set_text(_("Running ..."))
self.status_label.modify_fg(ui.STATE_NORMAL, '#AA0000')
while ui.events_pending():
ui.main_iteration()
self.prepare_store_atoms()
if mininame == "MDMin":
minimizer = algo(self.atoms,
logfile=logger,
dt=self.mdmin_dt.value)
else:
minimizer = algo(self.atoms, logfile=logger)
minimizer.attach(self.store_atoms)
try:
minimizer.run(fmax=fmax, steps=steps)
except AseGuiCancelException:
# Update display to reflect cancellation of simulation.
self.status_label.set_text(
_("Minimization CANCELLED after "
"%i steps.") % (self.count_steps, ))
self.status_label.modify_fg(ui.STATE_NORMAL, '#AA4000')
except MemoryError:
self.status_label.set_text(
_("Out of memory, consider using "
"LBFGS instead"))
self.status_label.modify_fg(ui.STATE_NORMAL, '#AA4000')
else:
# Update display to reflect successful end of simulation.
self.status_label.set_text(
_("Minimization completed in %i steps.") %
(self.count_steps, ))
self.status_label.modify_fg(ui.STATE_NORMAL, '#007700')
self.end()
if self.count_steps:
# Notify other windows that atoms have changed.
# This also notifies this window!
self.gui.notify_vulnerable()
def begin(self, **kwargs):
DefaultProgressIndicator.begin(self, **kwargs)
# Set GPAW specific stuff.
self.active = True
self.oldenergy = None
self.poscount = None
self.reset_gpaw_bars()
# With GPAW, all calculations are slow: Show progress window
# immediately.
self.show()
while ui.events_pending():
ui.main_iteration()
def begin(self, **kwargs):
DefaultProgressIndicator.begin(self, **kwargs)
# Set GPAW specific stuff.
self.active = True
self.oldenergy = None
self.poscount = None
self.reset_gpaw_bars()
# With GPAW, all calculations are slow: Show progress window
# immediately.
self.show()
while ui.events_pending():
ui.main_iteration()
def activity(self):
"Register that activity occurred."
if self.active is None and time.time(
) > self.starttime + self.waittime:
# This has taken so long that a progress bar is needed.
self.show()
self.active = True
# Allow GTK to update display
if self.active:
while ui.events_pending():
ui.main_iteration()
if self.raisecancelexception:
self.cancelbut.set_sensitive(True)
raise AseGuiCancelException
def activity(self):
"Register that activity occurred."
if self.active is None and time.time(
) > self.starttime + self.waittime:
# This has taken so long that a progress bar is needed.
self.show()
self.active = True
# Allow GTK to update display
if self.active:
while ui.events_pending():
ui.main_iteration()
if self.raisecancelexception:
self.cancelbut.set_sensitive(True)
raise AseGuiCancelException
def run(self, *args):
"User has pressed [Run]: run the minimization."
if not self.setup_atoms():
return
fmax = self.fmax.value
steps = self.steps.value
mininame = self.minimizers[self.algo.get_active()]
self.begin(mode="min", algo=mininame, fmax=fmax, steps=steps)
algo = getattr(ase.optimize, mininame)
try:
logger_func = self.gui.simulation['progress'].get_logger_stream
except (KeyError, AttributeError):
logger = None
else:
logger = logger_func() # Don't catch errors in the function.
# Display status message
self.status_label.set_text(_("Running ..."))
self.status_label.modify_fg(ui.STATE_NORMAL,
'#AA0000')
while ui.events_pending():
ui.main_iteration()
self.prepare_store_atoms()
if mininame == "MDMin":
minimizer = algo(self.atoms, logfile=logger,
dt=self.mdmin_dt.value)
else:
minimizer = algo(self.atoms, logfile=logger)
minimizer.attach(self.store_atoms)
try:
minimizer.run(fmax=fmax, steps=steps)
except AseGuiCancelException:
# Update display to reflect cancellation of simulation.
self.status_label.set_text(_("Minimization CANCELLED after "
"%i steps.")
% (self.count_steps,))
self.status_label.modify_fg(ui.STATE_NORMAL,
'#AA4000')
except MemoryError:
self.status_label.set_text(_("Out of memory, consider using "
"LBFGS instead"))
self.status_label.modify_fg(ui.STATE_NORMAL,
'#AA4000')
else:
# Update display to reflect successful end of simulation.
self.status_label.set_text(_("Minimization completed in %i steps.")
% (self.count_steps,))
self.status_label.modify_fg(ui.STATE_NORMAL,
'#007700')
self.end()
if self.count_steps:
# Notify other windows that atoms have changed.
# This also notifies this window!
self.gui.notify_vulnerable()
# Open movie window and energy graph
if self.gui.images.nimages > 1:
self.gui.movie()
assert not np.isnan(self.gui.images.E[0])
if not self.gui.plot_graphs_newatoms():
expr = 'i, e - E[-1]'
self.gui.plot_graphs(expr=expr)