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allow np int in get item #148

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merged 1 commit into from
Nov 4, 2024
Merged

allow np int in get item #148

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11 changes: 11 additions & 0 deletions tests/test_io.py
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Original file line number Diff line number Diff line change
Expand Up @@ -255,3 +255,14 @@ def test_index_error(tmp_path):
io[1]
with pytest.raises(IndexError):
io[-2]


def test_np_int_getitem(tmp_path):
io = znh5md.IO(tmp_path / "test.h5")
io.append(ase.build.molecule("H2O"))
assert io[np.int64(0)] is not None
assert io[np.int64(-1)] is not None
with pytest.raises(IndexError):
io[np.int64(1)]
with pytest.raises(IndexError):
io[np.int64(-2)]
3 changes: 2 additions & 1 deletion znh5md/io.py
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Expand Up @@ -110,8 +110,9 @@ def __len__(self) -> int:
return len(f["particles"][self.particle_group]["species"]["value"])

def __getitem__(
self, index: Union[int, slice]
self, index: Union[int, np.int_, slice]
) -> Union[ase.Atoms, List[ase.Atoms]]:
index = int(index) if isinstance(index, np.int_) else index
single_item = isinstance(index, int)
index = [index] if single_item else index

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