Skip to content

v0.1.5

Choose a tag to compare

@chrbrunk chrbrunk released this 10 Nov 16:59
· 7 commits to main since this release

This version includes the following changes:

  • Adding batched simulations feature for MD simulations and energy minimizations with the JAX-MD backend.
  • Removing now useless stress_virial prediction.
  • Fixing correctness of stress and 0K pressure predictions. In 0.1.4, the stress computation actually involved a derivative with respect to cell but with fixed positions. Now, the strain also acts on positions within the unit cell, thus deforming the material homogeneously. This rigorously translation-invariant stress exempts from any Virial term correction of cell boundary effects. See for instance Thompson, Plimpton and Mattson 2009, eq (2).
  • Migrating from poetry to uv for dependency and package management.
  • Improving inefficient logging strategy in ASE simulation backend.
  • Clarifying in the documentation that we recommend a smaller value for the timestep when running energy minimizations with the JAX-MD simulation backend.
  • Removing need for separate install command for JAX-MD dependency.
  • Adding easier install method for GPU-compatible JAX.