Changelog

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

Most recent change on the bottom.

[Unreleased]

[0.5.2]

Added

-e option to patch_lammps.sh
PyTorch 1.11 / fusion strategy support

[0.5.1]

Added

Full suite of unit tests

Fixed

edge duplication issue

[0.5.0] - 11/24/2021

Changed

The mapping from LAMMPS to NequIP types is now explicitly provided
Don't print full config in LAMMPS log

Fixed

Edges outside the cutoff but within the skin are no longer processed by the model
allow_tf32 and _jit_bailout_depth are now respected
Hack to allow freezing on demand for PyTorch < 1.10

[0.1.0]