@@ -44,37 +44,3 @@ def setUp(self):
4444 with tempfile .NamedTemporaryFile ("r" ) as f_xyz :
4545 self .system_1 .to ("xyz" , f_xyz .name )
4646 self .system_2 = dpdata .System (f_xyz .name , fmt = "xyz" )
47-
48-
49- class TestExtXYZAlias (unittest .TestCase ):
50- def test_extxyz_alias_equivalence (self ):
51- """Test that extxyz alias produces same results as quip/gap/xyz."""
52- # Use existing test file that works with quip/gap/xyz format
53- test_file = "xyz/xyz_unittest.xyz"
54-
55- # Load with quip/gap/xyz format
56- ms1 = dpdata .MultiSystems .from_file (test_file , "quip/gap/xyz" )
57- # Load with extxyz alias
58- ms2 = dpdata .MultiSystems .from_file (test_file , "extxyz" )
59-
60- # Should have same number of systems
61- self .assertEqual (len (ms1 .systems ), len (ms2 .systems ))
62-
63- # System keys should match
64- self .assertEqual (list (ms1 .systems .keys ()), list (ms2 .systems .keys ()))
65-
66- # Compare first system
67- if ms1 .systems :
68- key = list (ms1 .systems .keys ())[0 ]
69- sys1 = ms1 .systems [key ]
70- sys2 = ms2 .systems [key ]
71-
72- # Basic properties should match
73- self .assertEqual (len (sys1 ), len (sys2 ))
74- self .assertEqual (sys1 ["atom_names" ], sys2 ["atom_names" ])
75- np .testing .assert_array_equal (sys1 ["atom_types" ], sys2 ["atom_types" ])
76- np .testing .assert_array_almost_equal (sys1 ["coords" ], sys2 ["coords" ])
77-
78- # Check that both have energies (labeled system property)
79- if "energies" in sys1 .data :
80- np .testing .assert_array_almost_equal (sys1 ["energies" ], sys2 ["energies" ])
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