Release 0.3

Added

• skexp: a script that generates STO exponents for a given atomic number

• approximate average local potential and effective orbital energies
  (to validate the asymptotic behavior of newly implemented functionals)

• useful error message for valence shell misconfigurations

Changed

• allow for element names matching the pattern [a-z][a-z0-9_] (ignoring case)

• substitute the deprecated distutils module

• disable parsing multiple configuration files due to broken backend

• modernization of the mixers

Fixed

• fraction of EXX not correctly propagated to sktwocnt for B3LYP

• the maximum value for the principle quantum number did not include 7

Release 0.2

Added

• support for general range-separated long-range corrected CAM functionals

• utility to consistently set version numbers

• basic regression test framework for black-box testing

• useful error message if slateratom did not produce expected outputs

Changed

• zero-out correlation potential for empty spin channels (e.g. spin-pol. H atom)

• convert scripts into entry points

• switch from libXC 4.x to 5.x interface

• replace old ewevge by LAPACK eigensolver

• replace old hand-coded functionals by libXC

Fixed

• collectwavecoeffs script

Release 0.1

Added

• initial source of slateratom, sktwocnt and sktools

Changed

• overhaul of code formatting and general structure