mirror of
https://github.com/triqs/dft_tools
synced 2024-07-11 05:43:48 +02:00
[build] prepare 3.2.1 bugfix release
This commit is contained in:
parent
7f5d6a70f4
commit
4942821f45
|
@ -24,7 +24,7 @@ cmake_policy(VERSION 3.20)
|
||||||
|
|
||||||
# ############
|
# ############
|
||||||
# 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)
|
||||||
|
|
||||||
# ############
|
# ############
|
||||||
|
@ -131,7 +131,7 @@ 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)
|
||||||
|
|
|
@ -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
|
||||||
|
|
|
@ -1,7 +1,7 @@
|
||||||
easyblock = 'CMakeMake'
|
easyblock = 'CMakeMake'
|
||||||
|
|
||||||
name = 'TRIQS-dft_tools'
|
name = 'TRIQS-dft_tools'
|
||||||
version = '3.2.0'
|
version = '3.2.1'
|
||||||
|
|
||||||
homepage = 'https://triqs.github.io/dft_tools/'
|
homepage = 'https://triqs.github.io/dft_tools/'
|
||||||
description = """
|
description = """
|
||||||
|
@ -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
|
|
@ -1,4 +1,4 @@
|
||||||
{% set version = "3.1.0" %}
|
{% set version = "3.2.1" %}
|
||||||
|
|
||||||
package:
|
package:
|
||||||
name: triqs_dft_tools
|
name: triqs_dft_tools
|
||||||
|
|
Loading…
Reference in New Issue
Block a user