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Change Log

Notable changes are logged here by release. This project is not expected to be especially active and follows a simplified Semantic Versioning:

  • Version numbers take the format X.Y
  • X is associated with major API breakage / changes in algorithm and results.
  • Y is associated with minor updates and improvements
  • Small amounts of code tidying, refactoring and documentation do not lead to a new release, and simply sit on the Development branch of the Git repository.

The changelog format is inspired by keep-a-changelog.

Unreleased

Packaging and testing

  • mctools now uses a pyproject.toml file
  • the mctools package has been reorganised into submodules, grouping tools that have a similar scope
  • mctools now includes a few tests; automatic testing and linting are run with github actions

Compatibility

  • get_spacegroup and get_primitive are made compatible with modern versions of spglib

Major changes

  • get_primitive output format has changed and is now a lot more legible

    • output format can be controlled with --precision argument

  • ase-convert has been removed: use ase convert instead

New tools

  • multi-phonon-dispersion plotter based on Euphonic
  • live MACE fitting plotter

1.1 - 2024-04-19

Slap a version number on "unreleased" stuff before API-breaking v2

  • "sendto" now looks for a config file in home directory
  • "sendto" options to skip large VASP files
  • New CPLAP plotter
  • Add "get-minimum" for quick extraction of low-energy structure from trajectory

1.0 - 2017-04-25

  • Add "get-volume" for quick read of volume
  • Add "get-energy" for quick read of energy
  • Update all "get" tools for Python3 compatibility and simpler interface
    • Input file is now consistently the first positional argument so no need to remember which optional flag is needed.

0.2 - 2016-03-01

  • Fix broken get-spacegroup interface
  • Add reader/converter for ATAT SQS files

0.1 - 2016-11-04

  • Begin proper organisation of repository and packaging
  • Tools collected from various projects
    • Reasonably functional components
      • ase-convert
      • get-primitive
      • get-spacegroup
      • vectors
    • Primitive / work-in-progress
      • get-vbm
      • vasp-charge
    • Possibly too "personal"
      • sendto
  • Packaging with pip
  • GPL license