# Soprano - a library to crack crystals! by Simone Sturniolo
# Copyright (C) 2016 - Science and Technology Facility Council

# Soprano is free software: you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License as published by
# the Free Software Foundation, either version 3 of the License, or
# (at your option) any later version.

# Soprano is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Lesser General Public License for more details.

# You should have received a copy of the GNU Lesser General Public License
# along with this program.  If not, see <http://www.gnu.org/licenses/>.

""" A very simple script to convert from all ASE-accepted formats to CASTEP's
.cell format"""


import argparse as ap
import os

from ase import io


def __main__():

    parser = ap.ArgumentParser()
    # Main argument
    parser.add_argument(
        "input_folders",
        type=str,
        nargs="+",
        default=None,
        help="Folders of VASP input files to convert to CELL",
    )

    args = parser.parse_args()

    _inpfiles = ("POSCAR", "CONTCAR")

    for inpf in args.input_folders:
        # Check that these folders have the right files
        a = None
        for ft in _inpfiles:
            try:
                a = io.read(os.path.join(inpf, ft))
            except OSError as e:
                if "Could not determine chemical symbols" in str(e):
                    # Wrong header format!
                    print(
                        "WARNING - ASE could not read elements in "
                        "POSCAR file.\n"
                        "By convention, elements should be elencated in the "
                        "first line of the POSCAR file in the order "
                        "in which they appear in the line in which the "
                        "number of each atom type is given."
                    )
                continue
        if a is None:
            print(
                "No valid structure files found in folder "
                f"{inpf}\nSkipping..."
            )
            continue

        name = os.path.split(inpf)[-1]
        io.write(name + ".cell", a)
