Merge develop into master branch#249

Merged

GregorMichalicek merged 50 commits into

Mar 11, 2026

Commits on Jun 7, 2023

Commits on Jun 27, 2023

Add MIXLDAU to kkrparams
PhilippRue
committed

Commits on Aug 28, 2023

Add input values for tolerances of Voronoi code to kkrparams class
PhilippRue
committed

Commits on Oct 3, 2023

Commits on Oct 31, 2023

Commits on Dec 21, 2023

Fix case sensitivity
MRHemmati
committed

Commits on Feb 6, 2024

Commits on Mar 14, 2024

Adding LDAU pot rms parsing for impurity calculations
dantogni
committed

Commits on May 3, 2024

Minor formatting improvement to kkrparams
PhilippRue
committed

Commits on May 28, 2024

Add inp.xml Schema V 0.38
d-wortmann
committed

Commits on Jul 4, 2024

parser for impurity calculation is now able to tell if it is in dos calculation mode
Raff-physics
committed

Commits on Jul 5, 2024

This version of the parser now it is able to work with the changes in the imp parser in the dos mode. It doesn't try to access the convergence data now if it sees that the doscalc mode is True
Raff-physics
committed

Commits on Jul 30, 2024

Commits on Jul 31, 2024

Add KKR inputs for grid coarsening
PhilippRue
committed

Commits on Aug 1, 2024

Add freeze_ldau input option
PhilippRue
committed

Commits on Aug 19, 2024

Add <write_denvis_input> and <no_core_density> inputs to kkrparams.
PhilippRue
committed

Commits on Nov 8, 2024

Relax lxml requirements to also allow newer versions
GregorMichalicek
authored

Commits on Nov 27, 2024

Enable retrieval of LibXC xc functional from FLEUR input file
GregorMichalicek
authored

Commits on Dec 3, 2024

Fix missing colon in Update xml_getters.py
GregorMichalicek
authored

Commits on Dec 10, 2024

Commits on Mar 11, 2026