Changelog

Version 4.0.0

dftkit version 4.0.0 is the first release of the toolkit and is compatible with TRIQS version 4.0.0. dftkit bundles the DFT-code interfaces that turn the output of various DFT codes into the TRIQS-compatible HDF5 format consumed by DFTTools, providing a modern, modular successor to the converters historically shipped with DFTTools. For each supported code it provides a converter and, where available, a driver for charge self-consistent DFT+DMFT calculations.

We thank all contributors: Markus Aichhorn, Jennifer Coulter, Michel Ferrero, Olivier Gingras, Thomas Hahn, Alexander Hampel, Alyn James, Harrison LaBollita, Henri Menke, Olivier Parcollet, Oleg E. Peil, Malte Schüler, Priyanka Seth, Dylan Simon, Nils Wentzell, Manuel Zingl

Find below an itemized list of changes in this release.

General

  • Port the DFT converters (Elk, Wien2k, Wannier90, generic H(k), VASP/PLOVasp) from the triqs_dft_tools repository

  • Port the dmftproj Fortran component used by the Wien2k interface from triqs_dft_tools

Drivers

  • Add drivers that wrap the DFT executable for charge self-consistent DFT+DMFT runs, covering Quantum Espresso, Wien2k, Abinit and VASP

VASP

  • Add a VASP driver for charge self-consistent DFT+DMFT calculations

  • Warn on misplaced or unknown tags in the PLOVASP configuration

Wannier90

  • Add ABINIT support to Wannier90Converter for charge self-consistent calculations

  • Read VASP ICHARG=5 miscellaneous input from vaspout.h5

Fix

  • Fix a bug in the deltaN write for the Quantum Espresso and Abinit interfaces

doc

  • Document the converter + driver architecture and the per-code interface table

  • Rework the landing page and documentation index

build

  • Compatible with TRIQS 4.0.0 and the latest app4triqs/4.0.x skeleton