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[build] prepare 3.2.1 bugfix release

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This commit is contained in:
Alexander Hampel 2024-04-24 11:52:26 -04:00
parent 3d50d127b5
commit 320bbb5342
4 changed files with 18 additions and 6 deletions
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4
CMakeLists.txt
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@ -27,7 +27,7 @@ endif()
# ############ # ############
# Define Project # 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) get_directory_property(IS_SUBPROJECT PARENT_DIRECTORY)
# ############ # ############
@ -138,7 +138,7 @@ add_subdirectory(deps)
add_subdirectory(c++/${PROJECT_NAME}) add_subdirectory(c++/${PROJECT_NAME})
# add here stuff for the Fortran part in DFTTools # add here stuff for the Fortran part in DFTTools
add_subdirectory(fortran/dmftproj) add_subdirectory(fortran/dmftproj)
# Tests # Tests
if(Build_Tests) if(Build_Tests)

16
doc/ChangeLog.md
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@ -2,6 +2,18 @@
# Changelog # 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 ## Version 3.2.0
DFTTools Version 3.2.0 is a release that 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` * rename / unify name of `sumk.Sigma_imp_iw` and `sumk.Sigma_imp_w` -> `sumk.Sigma_imp`
* remove `iw_or_w` arguments * 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 * `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 * 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` * remove any transport from `sumk_dft_tools.py` and move to `sumk_dft_transport`
* outsource `calc_DC_from_density` into util.py and cleanup * 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 for analyse_block_structure in sumk_dft
* bugfix in blockstructure module for the case of #corr_shells != #ineq_shells * bugfix in blockstructure module for the case of #corr_shells != #ineq_shells
* fix float comparison tolerances and few minor things in tests * 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 * bugfix in Elk converter when creating the symmetry matrices of low symmetry systems with multiple equivalent atoms
* vectorize various loops in dfttools * vectorize various loops in dfttools
* fix various from_L_G_R calls that require now data layed out in C-order * fix various from_L_G_R calls that require now data layed out in C-order

2
packaging/TRIQS-dft_tools-foss-2021b.eb.in
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@ -10,7 +10,7 @@ description = """
develop new tools for the study of interacting quantum systems. develop new tools for the study of interacting quantum systems.
This TRIQS-based-based application is aimed at ab-initio calculations 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 with the dynamical mean-field theory. Together with the necessary tools to
perform the DMFT self-consistency loop for realistic multi-band problems, perform the DMFT self-consistency loop for realistic multi-band problems,
the package provides a full-fledged charge self-consistent interface to the the package provides a full-fledged charge self-consistent interface to the

2
packaging/conda/meta.yaml.in
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@ -1,4 +1,4 @@
{% set version = "3.1.0" %} {% set version = "3.2.1" %}
package: package:
name: triqs_dft_tools name: triqs_dft_tools