v0.5.0

v0.5.0

This release focuses on improving batch processing capabilities across TorchSim. The neighbor list module has been completely refactored to support batched calculations with multiple backend implementations, elastic tensor calculations now leverage batched operations for improved performance, and a bug fix ensures Monte Carlo swaps work correctly with ragged (different-sized) systems.

🎉 New Features

• Refactor neighbor list module with batched support and multiple backends by @abhijeetgangan in #348
  • New unified torchsim_nl function with automatic backend selection
  • Multiple implementations: Alchemiops (NVIDIA CUDA), Vesin, torch_nl, and pure PyTorch fallback
  • Support for both single-system and batched (multi-system) calculations
  • Automatic selection of best available implementation based on installed packages

🛠 Enhancements

• Batch elastic operations by @orionarcher in #384
  • calculate_elastic_tensor now uses ts.static runner for batched calculations
  • Added autobatcher parameter for memory-efficient processing of deformations
  • Added pbar parameter for progress bar support

🐛 Bug Fixes

• Fix Monte Carlo swap for ragged systems by @curtischong in #380
  • Fixed generate_swaps calculation of system start indices for systems with different atom counts