2 files changed
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-2
lines changedSubmodule e3md updated from a15b7e5 to 084e34c
- .github/workflows/ci.yml+1-1
- .github/workflows/codspeed.yml+35
- .pre-commit-config.yaml+1-1
- pyproject.toml+2-1
- src/tensorial/gcnn/data/_batching.py+39-2
- src/tensorial/gcnn/utils.py+15-4
- tests/__init__.py
- tests/assets/dsgdb9nsd.xyz.tar.bz2
- tests/benchmarks/__init__.py
- tests/benchmarks/test_graph_batching.py+174
- tests/conftest.py
- tests/unit/__init__.py
- tests/unit/gcnn/__init__.py
- tests/unit/gcnn/atomic/conftest.py
- tests/unit/gcnn/atomic/test_atomic.py
- tests/unit/gcnn/conftest.py
- tests/unit/gcnn/data/test_dataloader.py
- tests/unit/gcnn/data/test_loss_batch_size.py
- tests/unit/gcnn/test_common.py
- tests/unit/gcnn/test_derivatives.py
- tests/unit/gcnn/test_diff.py
- tests/unit/gcnn/test_edgewise.py
- tests/unit/gcnn/test_gcnn_base.py
- tests/unit/gcnn/test_gcnn_data.py
- tests/unit/gcnn/test_graph_ops.py
- tests/unit/gcnn/test_graphs.py
- tests/unit/gcnn/test_losses.py
- tests/unit/gcnn/test_mace.py+3-2
- tests/unit/gcnn/test_message_passing.py
- tests/unit/gcnn/test_metrics.py
- tests/unit/gcnn/test_modules.py
- tests/unit/gcnn/test_nequip.py
- tests/unit/gcnn/test_nodewise.py
- tests/unit/gcnn/test_utils.py+83
- tests/unit/reaxkit/conftest.py
- tests/unit/reaxkit/listeners/test_parity_plotter.py
- tests/unit/reaxkit/test_from_data.py
- tests/unit/reaxkit/test_module.py
- tests/unit/reaxkit/test_train.py
- tests/unit/signals/test_expansion.py
- tests/unit/signals/test_functions.py
- tests/unit/test_base.py
- tests/unit/test_config.py
- tests/unit/test_geometry.py
- tests/unit/test_qm9.py+1-1
- tests/utils.py
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