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lines changedSubmodule e3md updated from b693464 to a15b7e5
- .gitignore+7-1
- README.rst+19-11
- docs/source/api/core.rst+10
- docs/source/api/generated/reax.Engine.rst+46
- docs/source/api/generated/reax.Module.rst+86
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- docs/source/api_reference/reax.listeners.progress.rst-37
- docs/source/api_reference/reax.listeners.rst-53
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- docs/source/api_reference/reax.metrics.rst-53
- docs/source/api_reference/reax.rst-118
- docs/source/api_reference/reax.stages.rst-77
- docs/source/api_reference/reax.strategies.rst-10
- docs/source/api_reference/reax.training.rst-21
- docs/source/api_reference/reax.utils.rst-45
- docs/source/conf.py+1
- docs/source/examples/index.rst+4
- docs/source/get_started/index.rst+10
- docs/source/get_started/installation.rst+56
- docs/source/get_started/introduction.ipynb+461
- docs/source/get_started/introduction.rst+348
- docs/source/get_started/quick_start.ipynb+14-7
- docs/source/index.rst+91-13
- docs/source/user_guide/checkpointing.rst+264
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- docs/source/user_guide/engine.rst+72
- docs/source/user_guide/index.rst+15
- docs/source/user_guide/listeners.rst+45
- docs/source/user_guide/logging.rst+45
- docs/source/user_guide/module.rst+92
- docs/source/user_guide/trainer.rst+69
- examples/autoencoder.py+35-8
- src/reax/__init__.py+1-1
- src/reax/demos/mnist.py+25-47
- src/reax/metrics/__init__.py+3
- src/reax/metrics/_evaluators.py+44
- src/reax/metrics/_metric.py+24
- src/reax/metrics/aggregation.py+6-3
- src/reax/metrics/collections.py+19-5
- src/reax/metrics/regression.py+6
- src/reax/metrics/utils.py+2-2
- src/reax/stages/stages.py+1-1
- src/reax/stages/stats.py+8-11
- src/reax/stages/validation.py+5
- src/reax/training/trainer.py+2
- test/test_metrics.py+81
- .github/workflows/ci.yml+1-1
- .gitignore+1-1
- .pre-commit-config.yaml+3-3
- src/tensorial/__init__.py+1-6
- src/tensorial/datasets/qm9.py+22-1
- src/tensorial/gcnn/_message_passing.py+24-2
- src/tensorial/gcnn/_nequip.py+1-1
- src/tensorial/gcnn/calc.py+20
- src/tensorial/gcnn/data/_datamodule.py+23-4
- src/tensorial/gcnn/derivatives.py+8
- src/tensorial/gcnn/graph_ops.py+84-53
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- src/tensorial/gcnn/metrics.py+15
- src/tensorial/metrics/__init__.py-6
- src/tensorial/metrics/collections.py-82
- src/tensorial/metrics/evaluator.py-42
- src/tensorial/metrics/metric.py-38
- src/tensorial/reaxkit/_module.py+21-13
- src/tensorial/reaxkit/from_data.py+26
- src/tensorial/reaxkit/listeners/parity_plotter.py+77-31
- test/gcnn/atomic/test_atomic.py+4-1
- test/gcnn/data/test_dataloader.py+44
- test/gcnn/test_graph_ops.py+222
- test/reaxkit/listeners/test_parity_plotter.py+6-6
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