Source code for ase2sprkkr.tools.ase2sprkkr

#!/usr/bin/env python
# PYTHON_ARGCOMPLETE_OK
"""
The main ase2sprkkr scripts. See the commands subdir for the available commands.
"""
import argparse
import argcomplete
import sys
import pkgutil
import importlib
from pathlib import Path

if not __package__:
    path = str(Path(__file__).resolve().parents[1])
    sys.path.append(path)
    import os
    spec = importlib.util.spec_from_file_location("ase2sprkkr", os.path.join(path, '__init__.py'))
    ase2sprkkr = importlib.util.module_from_spec(spec)
    sys.modules["ase2sprkkr"] = ase2sprkkr
    spec.loader.exec_module(ase2sprkkr)
    __package__ = 'ase2sprkkr.tools'

import ase2sprkkr.tools.commands as commands # NOQA


[docs] def run(): parser = argparse.ArgumentParser( description='ASE2SPRKKR tool: tool for visualising SPRKKR result', formatter_class=argparse.RawDescriptionHelpFormatter, epilog='You can install autocompleting for bash and zsh by running/adding to the .bashrc: \n' 'eval "$(register-python-argcomplete ase2sprkkr)"' ) parser.add_argument('--version', '-v', help='Print the version of ASE2SPRKKR.', action='store_true') parser.add_argument('--debug', '-G', help='Raise a debugger on an unhandled exception.', action='store_true') parser.add_argument('--profile', '-P', help='Run a python profiler on the command.', action='store_true') subs = parser.add_subparsers( dest = 'ase2sprkkr_command', description='Run ase2sprkkr <subcommand> -h for futhrer info') names = (i for i in pkgutil.iter_modules(commands.__path__)) im = importlib.import_module modules = ( im(commands.__name__ + '.' + i.name, __package__) for i in names ) modules = { m.__name__.rsplit('.',1)[1]: m for m in modules if hasattr(m, 'parser') } unknowns = {} for name, m in modules.items(): sub = subs.add_parser( name, help=m.help, formatter_class=argparse.RawDescriptionHelpFormatter, description = m.help + '\n' + m.description ) if hasattr(m, 'unknowns'): unknowns[name] = m.unknowns m.parser( sub ) argcomplete.autocomplete(parser) args, remainder = parser.parse_known_args() if remainder: where = unknowns.get(args.ase2sprkkr_command, None) if where is None: parser.parse_args() else: where = getattr(args, where) where += remainder help = True if args.debug: from ase2sprkkr.common.debug import add_debug_hook add_debug_hook() del args.debug del args.profile if args.version: import ase2sprkkr.version print(ase2sprkkr.version.__version__) help=False if args.ase2sprkkr_command is None: if help: parser.print_help() else: action = modules[ args.ase2sprkkr_command ].run del args.ase2sprkkr_command action(args)
if __name__ == "__main__": if '-P' in sys.argv or '--profile' in sys.argv: import cProfile import io import pstats pr = cProfile.Profile() pr.enable() run() pr.disable() s = io.StringIO() sortby = pstats.SortKey.CUMULATIVE ps = pstats.Stats(pr, stream=s).sort_stats(sortby) ps.print_stats(0.1) print(s.getvalue()) else: run()