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added cli for mu alpha prediction and a bugfix in model #643

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merged 1 commit into from
Oct 17, 2024
Merged

added cli for mu alpha prediction and a bugfix in model #643

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2 changes: 1 addition & 1 deletion mace/modules/models.py
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Original file line number Diff line number Diff line change
Expand Up @@ -779,7 +779,7 @@ def forward(
data["node_attrs"].requires_grad_(True)
data["positions"].requires_grad_(True)
num_graphs = data["ptr"].numel() - 1
num_atoms = data.ptr[1:] - data.ptr[:-1]
num_atoms = data["ptr"][1:] - data["ptr"][:-1]

# Embeddings
node_feats = self.node_embedding(data["node_attrs"])
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3 changes: 2 additions & 1 deletion setup.cfg
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Expand Up @@ -37,6 +37,7 @@ console_scripts =
mace_active_learning_md = mace.cli.active_learning_md:main
mace_create_lammps_model = mace.cli.create_lammps_model:main
mace_eval_configs = mace.cli.eval_configs:main
mace_eval_mu_alpha = mace.cli.eval_mu_alpha:main
mace_plot_train = mace.cli.plot_train:main
mace_run_train = mace.cli.run_train:main
mace_prepare_data = mace.cli.preprocess_data:main
Expand All @@ -50,4 +51,4 @@ dev =
pre-commit
pytest
pylint
schedulefree = schedulefree
schedulefree = schedulefree
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