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[doc] prepare changelog for 3.3.0

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Alexander Hampel 2024-05-17 11:11:25 -04:00
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doc/ChangeLog.md
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## Version 3.3.0 ## Version 3.3.0
DFTTools Version 3.2.0 is a release that DFTTools Version 3.3.0 is a release that
* is compatible with TRIQS 3.2.x * is compatible with TRIQS 3.3.x
* improved standard behavior of block struct (#248) * includes the latest app4triqs changes
* allow dc_imp to be a triqs Gf object (freq dependent) * 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 ## Version 3.2.1