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.
- ASE deprecation warning cleared
- Minimum ASE version specified in setup.py
- This also means dropping support for Python 2.7
- Introduce unit testing
- ASE > 3.21 compatibility, backwards-compatible to ASE 3.18.
- Atoms method (
atoms.get_reciprocal_cell()) replaced by Cell method (atoms.cell.reciprocal()).
1.1 - 2018-04-30
- Python3 compatibility
- Bug in decimal place tolerance option
- Comma-separated kgrid-series output option
- CASTEP-like reciprocal spacing cutoff (2 pi factor smaller than KSPACING)
- Make filename a positional argument; -f or --filename no longer needed
1.0 - 2016-10-07
- 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
- New emulation of VASP Auto and KSPACING modes.
- Setuptools installation
- New range generator for convergence testing: kgrid-series
0.2 - 2016-07-28
- Present useful Python API for use with Atomic Simulation Environment (ASE) calculators
- Import routine uses Atomic Simulation Environment. This adds a dependency, but permits import of almost any major crystal structure file format.
- Basic codebase reading from FHI-aims input files
- Optparse-based interface
- GPL