Tags: TRIQS/dft_tools
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Version 3.3.2 DFTTools Version 3.3.2 is a patch release that brings significant improvements to the VASP interface, including a new h5-based interface for CSC calculations, support for symmetries ISYM=1 in VASP, and various general bug fixes. We thank all contributors: Alexander Hampel, Dario Fiore Mosca ,Nils Wentzell Find below an itemized list of changes in this release. General * allow `spinave` in `calc_density_correction` also for VASP and QE interfaces * raise error if dichotomy fails to converge * allow comment lines in SRC_templates for newer Wien2k versions VASP interface * new h5-based interface: read Fermi energy and write `deltaN` to `vasptriqs.h5` archive * read `vasptriqs.h5` file; read GAMMA file for non-collinear full CSC * write `deltaN` only to vasp h5 if present; write to GAMMA text file only for old interface * update new vasp h5 interface to new structure * symmetric DFT implementation: use IBZ k-point list for writing GAMMA `vaspgamma.h5` Fix * ensure tetrahedron arrays use `int64` for `atm.dos_tetra_weights_3d` * fix read error for tetrahedron data and eigs properties * fix WannierBerri velocity updates * fix unicode characters in Elk files (issue #266, #267) * fix `SyntaxWarning`: invalid escape sequence Build * fix github CI Fortran compiler settings * fix `add_custom_commands` to be compliant with cmake 3.31 * remove dependency on Meson * update runner images and compiler versions * update readElkfiles.py Doc * update VASP interface documentation for new interface features * update VASP SVO tutorial for new interface features * NiO VASP CSC tutorial updates for new interface * add `measure_density_matrix` to all cthyb tutorials using tail_fit * add missing transport module reference * add FI support notice to README.md * backport doc fixes to address issue #270
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](https://github.com/TRIQS/dft_tools/blob/3.3.x/doc/ChangeLog.md).
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](https://github.com/TRIQS/dft_tools/blob/3.3.x/doc/ChangeLog.md).
DFTTools Version 3.2.1 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
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](https://github.com/TRIQS/dft_tools/blob/3.2.x/doc/ChangeLog.md).
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](https://github.com/TRIQS/dft_tools/blob/3.1.x/doc/ChangeLog.md).
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](https://github.com/TRIQS/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 solv er. * New option in dmftproj to select the projection window using band indices instead of energie We provide a detailed list of changes in the [ChangeLog](https://github.com/TRIQS/dft_tools/blob/3.0.x/doc/ChangeLog.md).
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