Changelog

This page documents all notable changes to TACO Format.

0.2.0 (2026-05-22)

Features:

• Extra datasets spec support and f64 ExtraArray variants

• Added set_pbc method to Writer and AsyncWriter

• Preserve metadata and extras in extract/copy

• Convert command now honors full_frame_interval

Bugfixes:

• Fix stress extraction and compile error

• Fix triclinic cell support in Python interface

• Fix division by zero in center_of_mass for empty positions

• Return python error when positions missing

• Accept 1D masses in python center_of_mass

• Remap constraint indices when extracting atom subsets

• Fix missing extra_datasets argument in read_frame_range

• Add forces/stress extraction warnings in Python interface

Improvements:

• Loosen format version compatibility

• Revert: python read now always returns a list (consistent API)

• Respect time_step for single-frame write

• Guard full_frame_interval zero in reader

• Validate CLI extract step size

• Document python full_frame_interval default

• Remove print statements from library code

• Update dependencies

0.1.7 (2026-05-04)

• Move Python bindings to separate crate to allow pure rlib compilation

0.1.6 (2026-04-28)

• Fix header writing

0.1.5 (2026-04-28)

• Implement storing constraints

0.1.4 (2026-02-17)

• Update dependencies

• Fix bug where potential energy was not written if kinetic energy is not present

0.1.3 (2025-12-19)

• Added append support

• Updated dependencies (including ndarray 0.17)

0.1.2 (2025-11-25)

Initial release that is published to crates.io.

Features:

• Core TACO format implementation in Rust

• Python bindings via PyO3

• ASE (Atomic Simulation Environment) integration

• Delta compression for efficient trajectory storage

• Configurable precision for positions, velocities, and forces

• Support for periodic boundary conditions

• Support for energies, forces, and thermodynamic data

• Random access to frames

• Utilities for format conversion and analysis