'''

Modify recursively parameters in all INCAR file.

'''

import argparse

import commands

import logging

from vaspy import PY2

from vaspy.incar import InCar

SHELL_COMMAND = "find ./ -name 'INCAR'"

_logger = logging.getLogger("vaspy.script")

if "__main__" == __name__:

# Check command validity.

status, output = commands.getstatusoutput(SHELL_COMMAND)

if status:

raise SystemExit("Invalid shell commands - '{}'".format(SHELL_COMMAND))

# Get InCar objects.

incar_paths = (incar_path.strip() for incar_path in output.split('\n'))

incars = [InCar(incar_path) for incar_path in incar_paths]

# Get all possible arguments.

set_list = [set(incar.pnames) for incar in incars]

possible_args = set.intersection(*set_list)

# Set arguments for this script.

parser = argparse.ArgumentParser()

for arg in possible_args:

arg_str = "--{}".format(arg)

parser.add_argument(arg_str, help="set {} INCAR parameter".format(arg))

args_space = parser.parse_args()

# Change parameters for all incars.

if PY2:

pname_value_pairs = args_space.__dict__.iteritems()

else:

pname_value_pairs = args_space.__dict__.items()

for pname, value in pname_value_pairs :

if value is None:

continue

for incar in incars:

_logger.info("{} --> {} in {}.".format(pname, value, incar.filename))

incar.set(pname, value)

incar.tofile()

_logger.info("{} INCAR files ... ok.".format(len(incars)))