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Version 3.3.5

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@the-hampel the-hampel released this 17 Mar 10:16
· 13 commits to 3.3.x since this release
3.3.5
a1e3dc1

solid_dmft version 3.3.5 is a minor patch release that fixes several bugs and adds small features:

fix

  • afm mapping with hartree solver was missing copy of Sigma_Refreq
  • afm calc with hartree solver was missing copy of DC_energy
  • fix ctseg afm calculations
  • reading DFT energy and iteration count from vaspout.h5 was broken
  • numpy 2.x compatibility: explicit int cast for single-element arrays in observables
  • explicit float cast in eval_U_cRPA_Vasp.py to remove spurious complex warning
  • invalid escape sequence warnings in eval_U_cRPA_Vasp.py

feat

  • enable averaging of density correction by default for magnetic CSC calculations
  • add mpi_exe config flag in [dft] section and update to latest VASP h5 interface
  • add version printouts to stdout at the start of a calculation

doc

  • update NiO tutorial for ctseg afm calculations

build

  • use ctseg 3.3.x instead of unstable branch for 3.3.x docker image
  • fix docker OpenMPI build by removing OMPI_MCA_btl_vader_single_copy_mechanism
  • update GitHub Actions dependencies (docker actions, artifact upload/download actions)

We thank all contributors: Alexander Hampel

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