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# -*- coding: utf-8 -*-
#
# Copyright (c) 2023, the cclib development team
#
# This file is part of cclib (http://cclib.github.io) and is distributed under
# the terms of the BSD 3-Clause License.
from pathlib import Path
import unittest
import cclib
__filedir__ = Path(__file__).parent
__filepath__ = Path(__filedir__).resolve()
__regdir__ = (__filepath__ / ".." / "data" / "regression").resolve()
class XYZRegressionTests(unittest.TestCase):
def test_xyz_not_turbomole(self):
"""Ensure XYZ file isn't misrecognized as a Turbomole file.
From https://github.com/cclib/cclib/issues/1207.
"""
fpath = __regdir__ / "io" / "xyz" / "1207.xyz"
# ccopen assumes something is a parsable logfile and doesn't try any
# fallback mechanisms.
logfile = cclib.io.ccopen(str(fpath))
assert logfile is None
# ccread tries alternative file reading mechanisms.
data = cclib.io.ccread(str(fpath))
assert set(data.getattributes().keys()) == {
"atomcoords", "atommasses", "atomnos", "natom"
}
if __name__ == "__main__":
unittest.main()
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