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]

[v0.5.1] - 2019-07-28

Changed

moving towards nix as deployment tool and travis-ci

v0.5.0

Added

adding move towards modern deployment following https://costrouc-python-package-template.readthedocs.io/en/latest/
adding feature to print specie in potential
adding feature to plot pair potentials of potential

v0.3.0

cache filename and database filename now expand home directory ~/
support for custom cache filename and directory. default is still ~/.cache/dftfit/cache.db. use_cache changed to cache_filename.
adding MgO example it is most of the data used for publication
adding database merge functionallity allowing much easier management of calculations
fixed bug: parameters are now ordered when using charge constraint
adding get potential from evaluation
fixed bug: evaluation to potential does not apply charge constraint correctly
fixed bug: filter_(evaluation, potential) working properly to select best, random, worst
fixed bug: correct bounds for contraints. used to be discarded.
adding ability to easily write potential to file
adding ability to easily test potentials for static, lattice, elastic
adding feature to generate relaxed structure from potential
visualize progress of run dftfit db progress --run-id=... database.db
summarize all of the potential fitting in the database dftfit db summary database.db
adding feature visualize the pair distributions of the training set