# Change Log ## Version 0.3.0 ### Breaking Changes - **PyTorch is now an optional dependency**: Core codebase consists of framework-agnostic `warp-lang` kernels with PyTorch bindings in separate namespace (`nvalchemiops.torch.*`). You can install the minimum supported version of PyTorch via `uv pip install nvalchemiops[torch]`. - **Naive PBC cached metadata changed**: public Torch and JAX naive neighbor-list workflows now cache `shift_range_per_dimension`, `num_shifts_per_system`, and `max_shifts_per_system`. `shift_offset` and `total_shifts` are no longer part of the public API for cached naive-PBC inputs. ### Migration Guide ```{tip} If PyTorch is detected in the environment, existing imports will continue to work for the next few minor version increments, but will emit warnings to remind users to update import paths (shown below). ``` - Core modules comprise the pure `warp-lang` kernels and launchers. - **PyTorch neighbor lists**: Change `nvalchemiops.neighborlist.neighbor_list` to `nvalchemiops.torch.neighbors.neighbor_list` - **DFT-D3**: Change `from nvalchemiops.interactions.dispersion import dftd3` to `from nvalchemiops.torch.interactions.dispersion import dftd3` - **Coulomb**: Change `from nvalchemiops.interactions.electrostatics import coulomb_energy` to `from nvalchemiops.torch.interactions.electrostatics import coulomb_energy` - **Ewald**: Change `from nvalchemiops.interactions.electrostatics import ewald_summation` to `from nvalchemiops.torch.interactions.electrostatics import ewald_summation` - **PME**: Change `from nvalchemiops.interactions.electrostatics import particle_mesh_ewald` to `from nvalchemiops.torch.interactions.electrostatics import particle_mesh_ewald` - **Utility functions**: `estimate_cell_list_sizes` and `estimate_batch_cell_list_sizes` are now imported directly from `nvalchemiops.torch.neighbors` (previously `nvalchemiops.neighborlist.neighbor_utils`) ## Version 0.2.0 - Bug fixes associated with neighbor list computation. - Added electrostatics interface. ## Version 0.1.0 - Initial public beta release of `nvalchemiops`.