v0.1.5
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_virialprediction. - Fixing correctness of
stressand 0Kpressurepredictions. 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.