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Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
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njzjz and Copilot authored Nov 23, 2024
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2 changes: 1 addition & 1 deletion README.md
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Expand Up @@ -77,7 +77,7 @@ dp --pt freeze
A frozen model file named `frozen_model.pth` will be generated. You can use it in the MD packages or other interfaces.
For details, follow [DeePMD-kit documentation](https://docs.deepmodeling.com/projects/deepmd/en/latest/).

### Running LAMMPS + MACE with period boundry conditions
### Running LAMMPS + MACE with period boundary conditions

GNN models use message passing neural networks,
so the neighbor list built with traditional cutoff radius will not work,
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2 changes: 1 addition & 1 deletion deepmd_gnn/env.py
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@@ -1,4 +1,4 @@
"""Configurations read from environement variables."""
"""Configurations read from environment variables."""

import os

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2 changes: 1 addition & 1 deletion deepmd_gnn/mace.py
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Expand Up @@ -535,7 +535,7 @@ def forward_lower(
# for one message-passing layer
msg = (

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"When setting DP_GNN_USE_MAPPING, mapping is required. "
"If you are using LAMMPS, set `atom_modify map yes`.",
"If you are using LAMMPS, set `atom_modify map yes`."
)
raise ValueError(msg)

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nlist = build_neighbor_list(
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