v0.2.1

What's Changed

💥 Breaking Changes

• Remove higher level model imports by @CompRhys in #179

🛠 Enhancements

• Add per atom energies and stresses for batched LJ by @abhijeetgangan in #144
• throw error if autobatcher type is wrong by @orionarcher in #167

🐛 Bug Fixes

• Mattersim fix tensors on wrong device (CPU->GPU) by @orionarcher in #154
• fix npt_langevin by @jla-gardner in #153
• Make sure to move data to CPU before calling vesin by @Luthaf in #156
• Fix virial calculations in optimizers and integrators by @janosh in #163
• Pad memory estimation by @orionarcher in #160
• Refactor sevennet model by @YutackPark in #172
• io optional dependencies in pyproject.toml by @curtischong in #185
• Fix column->row cell vector mismatch in integrators by @CompRhys in #175

📖 Documentation

• (tiny) add graph-pes to README by @jla-gardner in #149
• Better module fig by @janosh in #168

🚀 Performance

• More efficient Orb state_to_atoms_graph calculation by @AdeeshKolluru in #165

🚧 CI

• Refactor test_math.py and test_transforms.py by @janosh in #151

🏥 Package Health

• Try out hatchling for build vs setuptools by @CompRhys in #177

📦 Dependencies

• Bump mace-torch to v0.3.12 by @janosh in #170
• Update metatrain dependency by @Luthaf in #186

🏷️ Type Hints

• Add torch_sim/typing.py by @janosh in #157

New Contributors

• @Luthaf made their first contribution in #156
• @YutackPark made their first contribution in #172
• @curtischong made their first contribution in #185

Full Changelog: v0.2.0...v0.2.1