diff --git a/CMakeLists.txt b/CMakeLists.txt index 965d2936..be1de019 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -24,7 +24,7 @@ cmake_policy(VERSION 3.20) # ############ # Define Project -project(triqs_dft_tools VERSION 3.2.0 LANGUAGES C CXX Fortran) +project(triqs_dft_tools VERSION 3.2.1 LANGUAGES C CXX Fortran) get_directory_property(IS_SUBPROJECT PARENT_DIRECTORY) # ############ @@ -131,7 +131,7 @@ add_subdirectory(deps) add_subdirectory(c++/${PROJECT_NAME}) # add here stuff for the Fortran part in DFTTools -add_subdirectory(fortran/dmftproj) +add_subdirectory(fortran/dmftproj) # Tests if(Build_Tests) diff --git a/doc/ChangeLog.md b/doc/ChangeLog.md index 6276d318..fc7e8e88 100644 --- a/doc/ChangeLog.md +++ b/doc/ChangeLog.md @@ -2,6 +2,18 @@ # 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 @@ -27,7 +39,7 @@ Find below an itemized list of changes in this release. * rename / unify name of `sumk.Sigma_imp_iw` and `sumk.Sigma_imp_w` -> `sumk.Sigma_imp` * remove `iw_or_w` arguments * `sumk_dft_tools.py` rewritten to have single routines to calculate DOS (`dos_wannier_basis` renamed to `density_of_states`), spaghettis and (Elk specific for now) spectral contours -* occupied DOS can be calculated (`sumk_dft_tools.occupations()` is needed to be calculated first) +* occupied DOS can be calculated (`sumk_dft_tools.occupations()` is needed to be calculated first) * analysis.rst and conv_elk.rst updated to improve routine descriptions and includes example figures * remove any transport from `sumk_dft_tools.py` and move to `sumk_dft_transport` * outsource `calc_DC_from_density` into util.py and cleanup @@ -130,7 +142,7 @@ DFTTools Version 3.1.0 is a release that * bugfix for analyse_block_structure in sumk_dft * bugfix in blockstructure module for the case of #corr_shells != #ineq_shells * fix float comparison tolerances and few minor things in tests -* Vasp Converter: fixed normalization of kwghts to allow symmetries +* Vasp Converter: fixed normalization of kwghts to allow symmetries * bugfix in Elk converter when creating the symmetry matrices of low symmetry systems with multiple equivalent atoms * vectorize various loops in dfttools * fix various from_L_G_R calls that require now data layed out in C-order diff --git a/packaging/TRIQS-dft_tools-3.2.0-foss-2021b.eb b/packaging/TRIQS-dft_tools-3.2.1-foss-2021b.eb similarity index 98% rename from packaging/TRIQS-dft_tools-3.2.0-foss-2021b.eb rename to packaging/TRIQS-dft_tools-3.2.1-foss-2021b.eb index cfc03f32..fe97989a 100644 --- a/packaging/TRIQS-dft_tools-3.2.0-foss-2021b.eb +++ b/packaging/TRIQS-dft_tools-3.2.1-foss-2021b.eb @@ -1,7 +1,7 @@ easyblock = 'CMakeMake' name = 'TRIQS-dft_tools' -version = '3.2.0' +version = '3.2.1' homepage = 'https://triqs.github.io/dft_tools/' description = """ @@ -10,7 +10,7 @@ description = """ develop new tools for the study of interacting quantum systems. This TRIQS-based-based application is aimed at ab-initio calculations - for correlated materials, combining realistic DFT band-structure calculation + for correlated materials, combining realistic DFT band-structure calculation with the dynamical mean-field theory. Together with the necessary tools to perform the DMFT self-consistency loop for realistic multi-band problems, the package provides a full-fledged charge self-consistent interface to the diff --git a/packaging/conda/meta.yaml b/packaging/conda/meta.yaml index d88b187e..709ceae3 100644 --- a/packaging/conda/meta.yaml +++ b/packaging/conda/meta.yaml @@ -1,4 +1,4 @@ -{% set version = "3.1.0" %} +{% set version = "3.2.1" %} package: name: triqs_dft_tools