def parse_timers(self):
"""
Parse the TIMER section reported in the ABINIT output files.
Returns:
`AbinitTimerParser` object
"""
filenames = filter(os.path.exists, [task.output_file.path for task in self])
parser = AbinitTimerParser()
parser.parse(filenames)
return parser
def __init__(self, parent, filepath, **kwargs):
"""
Args:
parent:
parent window
filepath:
Abinit output file.
"""
filepath = os.path.abspath(filepath)
if "title" not in kwargs:
kwargs["title"] = "Abinit Timer: %s" % os.path.basename(filepath)
super(AbinitTimerFrame, self).__init__(parent, **kwargs)
try:
self.timer = AbinitTimerParser()
self.timer.parse(filepath)
except Exception as exc:
raise awx.Error(str(exc))
self.BuildUi()
def __init__(self, parent, filepath, **kwargs):
"""
Args:
parent:
parent window
filepath:
Abinit output file.
"""
filepath = os.path.abspath(filepath)
if "title" not in kwargs:
kwargs["title"] = "Abinit Timer: %s" % os.path.basename(filepath)
super(AbinitTimerFrame, self).__init__(parent, **kwargs)
try:
self.timer = AbinitTimerParser()
self.timer.parse(filepath)
except Exception as exc:
raise awx.Error(str(exc))
self.BuildUi()
def timer_data(self):
"""Timer data."""
return AbinitTimerParser().parse(self.filepath)
class AbinitTimerFrame(awx.Frame):
"""
Frame to control to plot the timing data of a *single* ABINIT run.
"""
def __init__(self, parent, filepath, **kwargs):
"""
Args:
parent:
parent window
filepath:
Abinit output file.
"""
filepath = os.path.abspath(filepath)
if "title" not in kwargs:
kwargs["title"] = "Abinit Timer: %s" % os.path.basename(filepath)
super(AbinitTimerFrame, self).__init__(parent, **kwargs)
try:
self.timer = AbinitTimerParser()
self.timer.parse(filepath)
except Exception as exc:
raise awx.Error(str(exc))
self.BuildUi()
def BuildUi(self):
# Set callbacks (bound methods of AbiTimerData).
self.plot_types = OrderedDict([
("pie", self.timer.show_pie),
("stacked_hist", self.timer.show_stacked_hist),
#("raw_data", self.OnRawData),
])
keys = AbinitTimerSection.NUMERIC_FIELDS
main_sizer = wx.BoxSizer(wx.VERTICAL)
hsizer = wx.BoxSizer(wx.HORIZONTAL)
plot_label = wx.StaticText(self, -1, "plot type:", wx.DefaultPosition,
wx.DefaultSize, 0)
plot_label.Wrap(-1)
hsizer.Add(plot_label, 0,
wx.ALIGN_CENTER_VERTICAL | wx.TOP | wx.BOTTOM | wx.LEFT, 5)
self.plot_cbox = wx.ComboBox(self, -1, "pie", wx.DefaultPosition,
wx.DefaultSize, self.plot_types.keys(), 0)
hsizer.Add(self.plot_cbox, 0, wx.ALL, 5)
key_label = wx.StaticText(self, -1, "key:", wx.DefaultPosition,
wx.DefaultSize, 0)
key_label.Wrap(-1)
hsizer.Add(key_label, 0,
wx.ALIGN_CENTER_VERTICAL | wx.TOP | wx.BOTTOM | wx.LEFT, 5)
self.key_cbox = wx.ComboBox(self, -1, "wall_time", wx.DefaultPosition,
wx.DefaultSize, keys, 0)
hsizer.Add(self.key_cbox, 0, wx.ALL, 5)
main_sizer.Add(hsizer, 0, wx.ALIGN_CENTER_HORIZONTAL, 5)
plot_button = wx.Button(self, -1, "Plot", wx.DefaultPosition,
wx.DefaultSize, 0)
plot_button.Bind(wx.EVT_BUTTON, self.OnClick)
main_sizer.Add(plot_button, 0, wx.ALL | wx.ALIGN_CENTER_HORIZONTAL, 5)
self.SetSizerAndFit(main_sizer)
def OnClick(self, event):
callback = self.plot_types[self.plot_cbox.GetValue()]
kwargs = dict(key=str(self.key_cbox.GetValue()))
callback(**kwargs)
class AbinitTimerFrame(awx.Frame):
"""
Frame to control to plot the timing data of a *single* ABINIT run.
"""
def __init__(self, parent, filepath, **kwargs):
"""
Args:
parent:
parent window
filepath:
Abinit output file.
"""
filepath = os.path.abspath(filepath)
if "title" not in kwargs:
kwargs["title"] = "Abinit Timer: %s" % os.path.basename(filepath)
super(AbinitTimerFrame, self).__init__(parent, **kwargs)
try:
self.timer = AbinitTimerParser()
self.timer.parse(filepath)
except Exception as exc:
raise awx.Error(str(exc))
self.BuildUi()
def BuildUi(self):
# Set callbacks (bound methods of AbiTimerData).
self.plot_types = OrderedDict([
("pie", self.timer.show_pie),
("stacked_hist", self.timer.show_stacked_hist),
#("raw_data", self.OnRawData),
])
keys = AbinitTimerSection.NUMERIC_FIELDS
main_sizer = wx.BoxSizer(wx.VERTICAL)
hsizer = wx.BoxSizer(wx.HORIZONTAL)
plot_label = wx.StaticText(self, -1, "plot type:", wx.DefaultPosition, wx.DefaultSize, 0)
plot_label.Wrap(-1)
hsizer.Add(plot_label, 0, wx.ALIGN_CENTER_VERTICAL | wx.TOP | wx.BOTTOM | wx.LEFT, 5)
self.plot_cbox = wx.ComboBox(self, -1, "pie", wx.DefaultPosition, wx.DefaultSize, self.plot_types.keys(),
0)
hsizer.Add(self.plot_cbox, 0, wx.ALL, 5)
key_label = wx.StaticText(self, -1, "key:", wx.DefaultPosition, wx.DefaultSize, 0)
key_label.Wrap(-1)
hsizer.Add(key_label, 0, wx.ALIGN_CENTER_VERTICAL | wx.TOP | wx.BOTTOM | wx.LEFT, 5)
self.key_cbox = wx.ComboBox(self, -1, "wall_time", wx.DefaultPosition, wx.DefaultSize, keys, 0)
hsizer.Add(self.key_cbox, 0, wx.ALL, 5)
main_sizer.Add(hsizer, 0, wx.ALIGN_CENTER_HORIZONTAL, 5)
plot_button = wx.Button(self, -1, "Plot", wx.DefaultPosition, wx.DefaultSize, 0)
plot_button.Bind(wx.EVT_BUTTON, self.OnClick)
main_sizer.Add(plot_button, 0, wx.ALL | wx.ALIGN_CENTER_HORIZONTAL, 5)
self.SetSizerAndFit(main_sizer)
def OnClick(self, event):
callback = self.plot_types[self.plot_cbox.GetValue()]
kwargs = dict(
key=str(self.key_cbox.GetValue())
)
callback(**kwargs)
def main():
def str_examples():
examples = """
Usage example:\n
abiinsp.py OUTFILE status ==> Report the list of Warning, Commments, Errors
abiinsp.py OUTFILE plot ==> Plot results of the GS Scf cycle, Phonon Scf cycle...
abiinsp.py OUTFILE timer ==> Visualize timing data with matplotlib.
"""
return examples
def show_examples_and_exit(err_msg=None, error_code=1):
"""Display the usage of the script."""
sys.stderr.write(str_examples())
if err_msg: sys.stderr.write("Fatal Error\n" + err_msg + "\n")
sys.exit(error_code)
parser = argparse.ArgumentParser(
epilog=str_examples(),
formatter_class=argparse.RawDescriptionHelpFormatter)
parser.add_argument('filepath',
nargs="?",
help="File to inspect (output file or log file)")
# Create the parsers for the sub-commands
subparsers = parser.add_subparsers(dest='command',
help='sub-command help',
description="Valid subcommands")
# Subparser for status command.
p_status = subparsers.add_parser(
'status',
help="Check the status of the run (errors, warning, completion)")
#p_status.add_argument('format', nargs="?", default="cif", type=str, help="Format of the output file (ciff, POSCAR, json).")
# Subparser for plot command.
p_plot = subparsers.add_parser('plot', help="Plot data")
#p_plot.add_argument('visualizer', nargs="?", default="xcrysden", type=str, help="Visualizer.")
subparsers.add_parser('timer', help="Show timing data.")
subparsers.add_parser('pseudo', help="Show info on pseudopotential file.")
# Parse command line.
try:
options = parser.parse_args()
except:
show_examples_and_exit(error_code=1)
if options.command == "status":
# Parse the Abinit Events in filepath.
parser = EventsParser()
report = parser.parse(options.filepath)
print(report)
elif options.command == "plot":
# TODO: At present only GS runs are supported by plottable_from_outfile
obj = plottable_from_outfile(options.filepath)
if obj is not None:
obj.plot()
else:
raise ValueError(
"Don't know how to extract plottable data from %s" %
options.filepath)
elif options.command == "timer":
parser = AbinitTimerParser()
parser.parse(options.filepath)
#parser.show_pie(key="wall_time", minfract=0.05)
#parser.show_efficiency),
#parser.show_stacked_hist),
elif options.command == "pseudo":
from pymatgen.io.abinitio.pseudos import PseudoParser
pseudo = PseudoParser().parse(options.filepath)
print(pseudo)
else:
raise ValueError("Unsupported command %s" % options.command)
return 0