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MACE: transfer atomic numbers to CPU before converting to numpy. #289

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Merged
merged 3 commits into from
Oct 17, 2025
Merged

MACE: transfer atomic numbers to CPU before converting to numpy. #289

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d1372cf
MACE: transfer atomic numbers to CPU before converting to numpy.
t-reents Oct 16, 2025
27c240c
Fix linting
t-reents Oct 16, 2025
559b99d
Try fixing failing test for mace on mac
abhijeetgangan Oct 17, 2025
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4 changes: 4 additions & 0 deletions .github/workflows/test.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -96,6 +96,10 @@ jobs:
- name: Set up uv
uses: astral-sh/setup-uv@v6

- name: Install HDF5 on macOS
if: runner.os == 'macOS'
run: brew install hdf5

- name: Install legacy fairchem repository and dependencies
if: ${{ matrix.model.name == 'fairchem-legacy' }}
run: |
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4 changes: 3 additions & 1 deletion torch_sim/models/mace.py
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Expand Up @@ -229,7 +229,9 @@ def setup_from_system_idx(
# Create one-hot encodings for all atoms
self.node_attrs = to_one_hot(
torch.tensor(
atomic_numbers_to_indices(atomic_numbers.numpy(), z_table=self.z_table),
atomic_numbers_to_indices(
atomic_numbers.cpu().numpy(), z_table=self.z_table
),
dtype=torch.long,
device=self.device,
).unsqueeze(-1),
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