#!/usr/bin/env python
"""
Show known OutputFiles, description of InputParameters and so on.
"""
from pathlib import Path
import sys
import argparse
if not __package__:
__package__ = "ase2sprkkr.tools.commands"
sys.path.append(str(Path(__file__).resolve().parents[3]))
from ... import InputParameters, OutputFile # NOQA
from ...common.tools import main # NOQA
help = "Show capabilities of ase2sprkkr (known tasks, output files formats etc.)."
description = """\n Example of usage:
#show all tasks
ase2sprkkr info --task
#show information about task SCF
ase2sprkkr info --task=scf
#show information about section ENERGY in task SCF
ase2sprkkr info --task=scf.energy
#find all sections/values with name ENERGY in all tasks
ase2sprkkr info --task=.energy
"""
""" This options will be printed, if no argument is given """
default_options = ["task", "output_file"]
""" These are the all options """
possible_options = default_options
[docs]
def parser(parser):
parser.add_argument(
"--task",
"-t",
help="Show informations about the known tasks. You can limit the output to a given task/section/option by an optional agrument [TASK]",
nargs="?",
const=True,
)
parser.add_argument(
"--output-file", "-o", help="Show informations about the known output files. You can ", nargs="?", const=True
)
action = getattr(argparse, "BooleanOptionalAction", "store_true")
parser.add_argument(
"--verbose",
"-v",
help="Give a more verbose info. It is set automatically, if the output is limited.",
action=action,
default=None,
)
[docs]
def run(args, global_args):
print("ASE2SPRKKR\n==========\nA tool to run SPRKKR calculations\n\n")
def info_task(args, filter):
input_parameters = InputParameters.definitions.values()
if filter is True:
input_parameters = list(input_parameters)
path = None
print(
"The known SPRKKR tasks (kind of input parameters)\n---------------------------------------------------"
)
tasks = "the known SPRKKR tasks"
anyof = "any of "
else:
if "." in filter:
filter, path = filter.split(".", 1)
else:
path = None
input_parameters = [i for i in input_parameters if filter in i.name.lower()]
if len(input_parameters) == 0:
print("There is no known SPRKKR task with '{filter.upper()}' in its name")
return
if filter == "":
tasks = "the known SPRKKR tasks"
anyof = "any of "
elif len(input_parameters) == 1 and input_parameters[0].name.upper() == filter.upper():
tasks = f"the task '{input_parameters[0].name.upper()}'"
anyof = ""
else:
tasks = f"the tasks containing '{filter}'"
anyof = "any of "
if path:
x = f"The configuration sections/values '{path.upper()}' in {anyof}{tasks}"
print(f"{x}\n{'-' * len(x)}")
else:
x = f"{tasks.capitalize()}'"
print(f"{x}\n{'-' * len(x)}")
found = False
for i in input_parameters:
def print_ip(i, prefix="", add=None):
if args.verbose or args.verbose is None and filter is not True:
print("\n")
if add:
print(add)
print(i.description(prefix=prefix, verbose=True))
else:
if add:
print(add)
print(prefix + i.info())
if path is not None:
ii = list(i.create_object().get_members(path, is_option=False))
if not ii:
continue
found = True
for val in ii:
val = val._definition
add = f"{val.item_type.capitalize()} {val.get_path()} of task {i.name.upper()}:"
print_ip(val, " ", add)
else:
print_ip(i, prefix="")
if path and not found:
out = f"There is no member named '{path}' in {anyof}{tasks}"
print(out)
def info_output_file(args, filter):
print("Known SPRKKR output files\n--------------------")
if filter is not True:
filter = filter.lower()
for ext, i in OutputFile.definitions.items():
if filter is not True and ((filter not in ext.lower()) or (filter not in i.name.lower())):
continue
if args.verbose:
print("\n\n")
print(f"{ext.upper()}: ", end="")
if args.verbose or args.verbose is None and filter is not True:
print(i.description(verbose=True))
else:
print(i.info())
g = locals()
def print_option(i, filter):
if filter is not True:
filter = filter.lower()
g["info_" + i](args, filter)
print("\n")
printed = False
for i in possible_options:
if getattr(args, i) is not None:
print_option(i, getattr(args, i))
printed = True
if not printed:
for i in default_options:
print_option(i, True)