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

1.1 - 2018-04-30

Fixed

Python3 compatibility
Bug in decimal place tolerance option

Added

Comma-separated kgrid-series output option
CASTEP-like reciprocal spacing cutoff (2 pi factor smaller than KSPACING)

Changed

Make filename a positional argument; -f or --filename no longer needed

1.0 - 2016-10-07

Changed

Correctly calculate reciprocal lattice vectors using whole cell. This is the new default behaviour. Former behaviour ("naive" apprach using only lengths of real-space cell) made available as option through Python interface and CLI.
Restructure repository for packaging with setuptools
Installation instructions in README

Added

New emulation of VASP Auto and KSPACING modes.
Setuptools installation
New range generator for convergence testing: kgrid-series

0.2 - 2016-07-28

Added

Present useful Python API for use with Atomic Simulation Environment (ASE) calculators

Changed

Import routine uses Atomic Simulation Environment. This adds a dependency, but permits import of almost any major crystal structure file format.

0.1 - 2013-06-01

Added

Basic codebase reading from FHI-aims input files
Optparse-based interface
GPL