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refactor(test): remove unnecessary extxyz alias test per reviewer feedback
Co-authored-by: njzjz <9496702+njzjz@users.noreply.github.com>
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tests/test_xyz.py

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@@ -44,37 +44,3 @@ def setUp(self):
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with tempfile.NamedTemporaryFile("r") as f_xyz:
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self.system_1.to("xyz", f_xyz.name)
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self.system_2 = dpdata.System(f_xyz.name, fmt="xyz")
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class TestExtXYZAlias(unittest.TestCase):
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def test_extxyz_alias_equivalence(self):
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"""Test that extxyz alias produces same results as quip/gap/xyz."""
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# Use existing test file that works with quip/gap/xyz format
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test_file = "xyz/xyz_unittest.xyz"
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# Load with quip/gap/xyz format
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ms1 = dpdata.MultiSystems.from_file(test_file, "quip/gap/xyz")
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# Load with extxyz alias
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ms2 = dpdata.MultiSystems.from_file(test_file, "extxyz")
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# Should have same number of systems
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self.assertEqual(len(ms1.systems), len(ms2.systems))
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# System keys should match
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self.assertEqual(list(ms1.systems.keys()), list(ms2.systems.keys()))
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# Compare first system
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if ms1.systems:
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key = list(ms1.systems.keys())[0]
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sys1 = ms1.systems[key]
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sys2 = ms2.systems[key]
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# Basic properties should match
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self.assertEqual(len(sys1), len(sys2))
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self.assertEqual(sys1["atom_names"], sys2["atom_names"])
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np.testing.assert_array_equal(sys1["atom_types"], sys2["atom_types"])
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np.testing.assert_array_almost_equal(sys1["coords"], sys2["coords"])
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# Check that both have energies (labeled system property)
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if "energies" in sys1.data:
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np.testing.assert_array_almost_equal(sys1["energies"], sys2["energies"])

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