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1 parent 5e799da commit 19f0cf1

4 files changed

Lines changed: 24 additions & 8 deletions

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deepmd/dpmodel/utils/neighbor_graph/angles.py

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@@ -6,9 +6,13 @@
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center_edge_pairs; a_rcut filters the participating edges.
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"""
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from __future__ import annotations
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from __future__ import (
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annotations,
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)
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from typing import TYPE_CHECKING
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from typing import (
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TYPE_CHECKING,
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)
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import array_api_compat
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import dataclasses
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from .graph import GraphLayout, NeighborGraph, pad_and_guard_angles
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from .pairs import center_edge_pairs
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from .segment import segment_sum
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from .graph import (
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GraphLayout,
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NeighborGraph,
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pad_and_guard_angles,
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)
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from .pairs import (
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center_edge_pairs,
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)
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from .segment import (
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segment_sum,
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)
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def build_angle_index(

deepmd/dpmodel/utils/neighbor_graph/pairs.py

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``E ~ N * nnei`` it costs ``O(N**2 * nnei**2)`` memory.
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"""
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from __future__ import annotations
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from __future__ import (
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annotations,
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)
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from typing import (
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Any,

source/tests/common/dpmodel/test_angle_builder.py

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# SPDX-License-Identifier: LGPL-3.0-or-later
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import numpy as np
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import pytest
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source/tests/common/dpmodel/test_graph_angle_cos_parity.py

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# SPDX-License-Identifier: LGPL-3.0-or-later
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"""Parity tests for graph_angle_cos vs dpa3 dense cosine_ij and se_t dot form."""
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from __future__ import annotations
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from __future__ import (
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annotations,
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)
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import numpy as np
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graph_angle_cos,
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)
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# ---------------------------------------------------------------------------
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# Step 1/4: explicit geometry sanity
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# ---------------------------------------------------------------------------

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