diff --git a/doc/ChangeLog.md b/doc/ChangeLog.md index 04ce530d..437cda92 100644 --- a/doc/ChangeLog.md +++ b/doc/ChangeLog.md @@ -2,6 +2,73 @@ # Changelog +## Version 3.1.1 + +solid_dmft version 3.1.1 is a patch-release that improves / fixes the following issues: + +* delete obsolete make_spaghetti.py +* SOC self energies can be continued in maxent +* run hubbardI solver on all nodes due to slow bcast performance of atomdiag object +* fix DFT energy read when running CSC QE +* updated documentation, small fixes to tutorials +* exposed params of maxent_gf_imp +* fix the way dft_mu is loaded in PCB +* fix executable in SVO tutorial +* fix shift in sigma continuator to remove dft_mu +* fix chemical potential in plot Akw and minor fixes +* correct plotlabels in postprocessing +* tiny modification of printing H_loc in postprocessing + +Contributors: Sophie Beck, Alberto Carta, Max Merkel + +## Version 3.1.0 + +solid_dmft version 3.1.0 is a major release that provides tutorials in the documentation, changes to app4triqs skeleton, allows CSC calculations with QE, improves postprocessing routines, and add functionality for SOC calculations. + +* all new tutorials +* generalize measure_chi functionality +* CSC with Vasp 6.3.0 works, examples updated +* fix two bugs in w90 interface in vasp +* Renamed files +* fix Fermi level print in mlwf.F LPRJ_WRITE call +* Automatic patching of vasp 6.3.0 with Docker +* Updated tutorial +* Added check on all mpi ranks if dmft_config exists at beginning of run +* fix small bug in convergence.py thanks @merkelm +* Rework convergence metrics +* remove gf_struct_flatten from solver in accordance with latest dfttools version +* Renaming to solid_dmft +* Update of maxent_gf_latt.py: more parameters exposed and spin averaging is not default anymore +* fix bug in afm calculation when measuring density matrix +* Add w90_tolerance flag for CSC +* use sphinx autosummary for module reference +* small changes in IO, additional mpi barriers in csc flow for better stability +* With SOC now program prints real and imag part of matrices +* Fixed creation of Kanamori Hamiltonian with SOC +* Improvements in plot_correlated_bands.py and updated tutorial +* change output name of MaxEnt Sigma to Sigma_maxent +* change to develop version of w90 because of mpi bug in openmpi dockerfile +* bugfix in plot_correlated_bands and cleaning up +* update OpenMPI Dockerfile to latest Ubuntu +* Tutorial to explore correlated bands using the postprocessing script +* check in CSC with QE if optional files are presesnt, otherwise skip calculation +* Updated maxent_sigma: mpi parallelization, continuator types, bug fixes, parameters exposed +* update installation instructions +* add workflow and code structure images +* Updated maxent sigma script +* W90 runs in parallel +* Fixing a bug related to measure_pert_order and measure_chi_SzSz for afm_order +* add vasp crpa scripts and tutorials +* add delta interface for cthyb +* fix get_dmft_bands and pass eta to alatt_k_w correctly +* allows to recompute rotation matrix even if W90 is used +* bugfix in initial_self_energies.py in case dc = False +* flatten gf_struct for triqs solvers to remove depracted warning +* add example files for SVO and LNO +* bump triqs and package version to 3.1 + +Contributors: Sophie Beck, Alberto Carta, Max Merkel + ## Version 3.0.0 solid_dmft version 3.0.0 is a compatibility