diff --git a/README.md b/README.md index 7de56a8..43326c9 100644 --- a/README.md +++ b/README.md @@ -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, diff --git a/deepmd_gnn/env.py b/deepmd_gnn/env.py index 71b8369..efe5641 100644 --- a/deepmd_gnn/env.py +++ b/deepmd_gnn/env.py @@ -1,4 +1,4 @@ -"""Configurations read from environement variables.""" +"""Configurations read from environment variables.""" import os diff --git a/deepmd_gnn/mace.py b/deepmd_gnn/mace.py index 6a72486..dd553cf 100644 --- a/deepmd_gnn/mace.py +++ b/deepmd_gnn/mace.py @@ -535,7 +535,7 @@ def forward_lower( # for one message-passing layer msg = ( "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) nlist = build_neighbor_list(