#!/usr/bin/env python
# coding: utf-8
from matador.scrapers import castep_scrapers
from matador.export import doc2pwscf
from matador.utils.print_utils import print_notify, print_success, print_failure
import argparse


parser = argparse.ArgumentParser(prog='shx3pwscf')
parser.add_argument('--template', type=str, help='template file to append structure to')
parser.add_argument('--kpoint_spacing', type=float, help='calculate correct grid (no offset)')
parser.add_argument('seed', type=str, nargs='*',
                    help='seednames of res files')
args = vars(parser.parse_args())

print(args)
for fname in args.get('seed'):
    print_notify('Reading ' + fname)
    res_dict, success = castep_scrapers.res2dict(fname, db=False)
    if success:
        doc2pwscf(res_dict, fname.replace('.res', ''),
                  template=args.get('template'),
                  spacing=args.get('kpoint_spacing'))
        print_success('Wrote QE input file to ' + fname.replace('.res', '') + '.in')
    else:
        print_failure('Unable to find final structure in ' + fname + '.')
print_success('Completed!')
