Version 3.3.1

DFTTools Version 3.3.1 is a patch release that restores compatibility
against recent numpy and scipy versions.

We thank all contributors: Sophie Beck, Alexander Hampel, Nils Wentzell

A detailed list of changes is provided in the ChangeLog.

Version 3.3.0

DFTTools Version 3.3.0 is a release that

• is compatible with TRIQS 3.3.x
• includes the latest app4triqs changes
• introduce dc_imp_dyn attribute in sumk object to store dynamic part of DC potential
• allows using MeshDLRImFreq as Sumk mesh
• improved standard behavior of block struct (#248) (see below for details)

We thank all contributors: Sophie Beck, Thomas Hahn, Alexander Hampel, Henri Menke, Dylan Simon, Nils Wentzell

A detailed list of changes is provided in the ChangeLog.

Version 3.2.1

DFTTools Version 3.2.1 is a patch release that contains a few bug fixes. The following non breaking changes have been made:

• fix depracted scipy.compress depr -> numpy.compress
• fix incorrect numpy data type for Max OS ARM
• fix a bug in SumkDFT.calc_density_correction: see issue #250
• fix a bug in the Wannier90 Converter when the disentanglement window isn't set by the user (see issue #252)
• doc: fix typo in doi id of DC function

We thank all contributors: Sophie Beck, Alexander Hampel

Version 3.2.0

DFTTools Version 3.2.0 is a release that

• is compatible with TRIQS 3.2.x
• introduces a coherent mesh of the SumK object passed on init used throughout all member functions (see below for details)
• unifies post-processing routines in sumk_dft_tools for all DFT codes to calculate DOS and spectral functions
• adds support for non-collinear projectors when using Vasp 6
• adds transport / optics calculation support with Elk
• introduces a new dft_input variable dft_code that identifies automatically the used dft code
• adds transport / optics calculation with wannier90 using WannierBerri
• moves all optics and transport related functions to a new module sumk_dft_transport.py
• new chemical potential finder (fully backward combatible), that supports besides bisection also gradient finders
• new double counting routines, moved to a separate function, improving spin-dependent formulas
• improve performance of all routines performing k-sums. extract_G_loc is up to 5 times faster now

We thank all contributors: Sophie Beck, Alberto Carta, Alexander Hampel, Alyn James, Harrison LaBollita, Dario Fiore Mosca, Oleg Peil, Nils Wentzell

A detailed list of changes is provided in the ChangeLog.

Version 3.1.1

DFTTools Version 3.1.1 is a patch release that contains a few bug fixes.
In particular, we resolve incompatibility with recent numpy versions.

We thank all contributors: Alexander Hampel, Harry LaBollita

A detailed list of changes is provided in the ChangeLog.

Version 3.1.0

DFTTools Version 3.1.0 is a release that

• is compatible with TRIQS 3.1.x
• includes a major update for the Wannier90 converter
• updates sumk_dft to allow for charge self-consistent DFT+DMFT calculations with Quantum Espresso (dm_type = 'qe')
• adds a indmftpr helper script to prepare the case.indmftpr file for the dmftproj program
• brings a new documentation webpage
• fixes various bugs

A detailed list of changes is provided in the ChangeLog.

We thank all contributors: Sophie Beck, Alexander Hampel, Alyn James, Jonathan Karp, Harry LaBollita, Max Merkel, H. L. Nourse, Hermann Schnait, Nils Wentzell, 70akaline

Version 3.0.0

DFTTools Version 3.0.0 is a major release that

• is compatible with TRIQS versions 3.0.x
• introduces compatibility with Python 3 (Python 2 is no longer supported)
• is now aligned with the general app4triqs application skeleton
• brings a major rework of the VASP interface, including thorough documentation, tutorials,
  a new Hamiltonian mode, the option to select bands instead of an energy window, and many small bugfixes.
• brings a major update of the block structure functionalities especially for SOC calculations,
  with detailed documentation and tutorials. Allows more control over the block structure coming from DFT,
  cutting out certain orbitals or throwing away off-diagonal elements when preparing input for the solver.
• New option in dmftproj to select the projection window using band indices instead of energy

We provide a detailed list of changes in the ChangeLog.

3.0-rc1

We provide a detailed list of changes in the ChangeLog.

Version 2.2.1

DFTTools Version 2.2.1 makes the application available
through the Anaconda package manager. We adjust
the install pages of the documentation accordingly.
We provide a more detailed description of the changes below.

• Add a section on the Anaconda package to the install page
• Add a LICENSE and AUTHORS file to the repository

Version 2.2.0

Dft Tools Version 2.2.0 is to a large extend a compatibility release
against TRIQS version 2.2. Find a detailed list of changes below.

• Ensure that the chemical potential calculations results in a real
  number
• Fix a bug in reading Wien2k optics files in SO/SP cases
• Some clarifications in the documentation
• Packaging/Jenkins/TRIQS/Installation adaptations

Thanks to all commit-contributors (in alphabetical order):
Markus Aichhorn, Dylan Simon, Erik van Loon, Nils Wentzell, Manuel Zingl