DFTpy version 2.1.0 has been released.

Created in October 07, 2023

2023

Added

  • WTE functional
  • New ASE calculator and the calculator also support optimizer
  • GGA KEDF stress
  • Several small improvements

Fixed

  • Grid mapping for full grid
  • Ewald calculation in parallel
  • Wrong q in the MGGA KEDF
  • Density generator in real-space
  • Bug fixes

Changed

  • Change libxc_kedf to libxc in KEDF
  • The smooth function in the gradient changed from \(e^{(g^2*\sigma/2)}\) to \(e^{(g^2*\sigma^2/2)}\)