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CHANGELOG.md

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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.

[Unreleased]

Added

  • Optional f64 storage type.
  • Neighbor list optimization.
  • Custom chemical Species.
  • Grouped outputs for raw and HDF5 formatted data.
  • Generic Selections of atoms.
  • CoulombPotential trait with a StandardCoulombic implementation.
  • Buckingham pair potential.
  • MgO example.
  • Progress bar.

Changed

  • Improved flexibility of the example visualization script with support for command line arguments.

Removed

  • serde serialization and deserialization.

[0.4.2] - 2021-02-12

Added

  • Optional support for multithreading with the rayon feature.

[0.4.1] - 2021-02-12

Changed

  • Make HDF5 an optional dependency with the hdf5-output feature.

[0.4.0] - 2021-02-10

Changed

  • Examples are now post-processed with separate Python scripts.
  • Renamed velvet-convert crate to velvet-external-data.

[0.3.2] - 2020-12-19

Fixed

  • Actually fixed docs.rs documentation build failure.

[0.3.1] - 2020-12-19

Fixed

  • docs.rs documentation build failure.

[0.3.0] - 2020-12-18

Fixed

  • Bug in loading Cell from POSCAR data.

Added

  • Additional benchmark tests.
  • HDF5 output support.
  • Round-trip serialization for Simulation.
  • User defined Configuration.
  • Propagator interface.
  • prelude module.
  • CLI tool to convert POSCAR data to the internal data format.

[0.2.1] - 2020-12-15

Fixed

  • crates.io repository link and documentation.

[0.2.0] - 2020-12-15

Changed

  • Cargo workspace layout.

Added

  • Benchmark test suite.
  • NVE and NVT examples.
  • Berendsen and Nose-Hoover thermostats.
  • Boltzmann initial velocity distribution.
  • LennardJones, Mie, Morse, and Harmonic interatomic pair potentials.
  • Velocity Verlet integration algorithm.
  • System property for instantaneous temperature.
  • System properties for potential, kinetic, and total energy.
  • System property for force acting on every atom.

[0.1.0] - 2020-07-19

Initial release only available on crates.io.