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# -*- coding: utf-8 -*-
#
# Copyright (c) 2017, 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.
"""Unit tests for XYZ reader."""
import os
import unittest
import numpy as np
import cclib
__filedir__ = os.path.dirname(__file__)
__filepath__ = os.path.realpath(__filedir__)
__datadir__ = os.path.join(__filepath__, "..", "..")
class XYZReaderTest(unittest.TestCase):
def test_attributes_one(self):
"""Is an XYZ file with a single geometry read into a ccData properly?
"""
fpath = os.path.join(__datadir__, "test/bridge/uracil.xyz")
xyz = cclib.io.xyzreader.XYZ(fpath)
data = xyz.parse()
self.assertEqual(data.natom, 12)
atomnos = np.array([7, 6, 1, 8, 7, 6, 8, 6, 6, 1, 1, 1], dtype=int)
np.testing.assert_equal(data.atomnos, atomnos)
self.assertEqual(data.atomcoords.shape, (1, 12, 3))
def test_attributes_two(self):
"""Is an XYZ file with a two geometries read into a ccData properly?
"""
fpath = os.path.join(__filedir__, "data/uracil_two.xyz")
xyz = cclib.io.xyzreader.XYZ(fpath)
data = xyz.parse()
self.assertEqual(data.natom, 12)
atomnos = np.array([7, 6, 1, 8, 7, 6, 8, 6, 6, 1, 1, 1], dtype=int)
np.testing.assert_equal(data.atomnos, atomnos)
self.assertEqual(data.atomcoords.shape, (2, 12, 3))
self.assertEqual(data.metadata["comments"], ["uracil", " Energy: -97.0646597"])
if __name__ == "__main__":
unittest.main()
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