From 756761acde51d69530b0e77bbec9468f345e12f3 Mon Sep 17 00:00:00 2001 From: Alexander Hampel Date: Fri, 17 May 2024 11:11:25 -0400 Subject: [PATCH] [doc] prepare changelog for 3.3.0 --- doc/ChangeLog.md | 42 +++++++++++++++++++++++++++++++++++++----- 1 file changed, 37 insertions(+), 5 deletions(-) diff --git a/doc/ChangeLog.md b/doc/ChangeLog.md index 4937f278..a42fbaf8 100644 --- a/doc/ChangeLog.md +++ b/doc/ChangeLog.md @@ -4,12 +4,44 @@ ## Version 3.3.0 -DFTTools Version 3.2.0 is a release that -* is compatible with TRIQS 3.2.x -* improved standard behavior of block struct (#248) -* allow dc_imp to be a triqs Gf object (freq dependent) +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 +* improved standard behavior of block struct (#248) (see below for details) -We thank all contributors: Sophie Beck, Alberto Carta, Alexander Hampel, Nils Wentzell +We thank all contributors: Sophie Beck, Thomas Hahn, Alexander Hampel, Henri Menke, Dylan Simon, Nils Wentzell + +Find below an itemized list of changes in this release. + +### General +* fix settings environment variables +* remove constrains on mpi size with vasp + +### feat +* allow dict/np.ndarrays input in `symm_deg_gf` +* introduce `dc_imp_dyn` attribute in sumk object to store dynamic part of DC potential +* previously the default `gf_struct_solver` in a initialized blockstructure had keys `up` / `down`, inconsistent with the default behavior after running `analyse_block_structure`: `up_0` / `down_0`. Now the default solver structure always has the `_0` +in the key. +* old behavior resulted in error when analyse_block_structure was called +twice +* to correctly use `analyse_block_structure` now use `extract_G_loc(transform_to_solver_blocks=False)` +* changed `density_matrix` function to use directly `extract_G_loc()` if `using_gf` is selected as option. +* print deprecation warning in `density_matrix`, since this can be achieved via `extract_G_loc` and `[G.density() for G in Gloc]` +* new function `density_matrix_using_point_integration()` for old point integration method option +* enforce in `analys_block_structure` that input dm or G is list with length of `n_corr_shells` +* correct doc string for how include_shells are given + + +### build +* bump actions/cache restore/save to version 4 +* fix intel f2py build of elk converter (#249) +* fix MacOS X build: add ninja as req +* py312 add setuptools and meson as explicit dep for f2py +* add packaging directory to cmake and set version automatically + +### doc +* add util module to autodoc ## Version 3.2.1