SIRIUS/7.10.0

• bug fix in Ewald forces
• use k-independent muffin-tin of the Hamiltonian

SIRIUS/7.9.0

• DFTD3 and DFTD4 corrections
• fix CI/CD pipelines
• generation of base container is now an Action on github
• Elpa API change
• Improve DLA-F integration

SIRIUS/7.8.0

Changelog:
- updates to NLCG lib interface
- fix in Python interface

SIRIUS/7.7.1

Minor bug fixes:

• typo in omp statement in one of the tests
• remove static keyword from inline functions in memory.hpp
• fix for nvtx3 include in recent cuda
• fix in cstdint include for gcc14

SIRIUS/7.7.0

Changelog:

• CI/CD is now based on UENVs
• improve core generation in LAPW; in particular, MT potential is now augmented with the tail of free atom's potential
• robust search of LAPW linearization energies E_{\nu}
• constraint total unit cell magnetization for collinear case using two Fermi level approach
• fix API to set Hubbard J parameters
• fix compilation with clang-19
• fix number of auxiliary mpi grids for spherical functions symmetrization

SIRIUS/7.6.2

• contains fixes for using libxc-7
• minor code refactoring

SIRIUS/7.6.1

This is a bugfix release.

SIRIUS/7.6.0

Summary of changes:

• update main licence to BSD 3-clause and simplify licence boilerplate in the sources
• list of authors and contributors
• generate header file with API functions for Julia bindings
• direct reading of XML UPF-v2 files using pugixml library
• cleanup of tests and unit tests
• introduce real_occupation_matrix setting to enforce Hubbard matrix to be strictly real
• add pseudopotential radial grid cutoff as a parameter instead of a hardcoded 10 a.u. value
• add a code to generate smooth initial magnetisation at a slightly higher initialisation cost
• 'atom' utility is updated to generate high-accuracy LAPW species
• switch to GSL ODE solver for radial equation
• 3-rd order radial derivatives for LAPW functions
• API to set local and non-local occupancy matrices
• API to return major, minor version and revision
• issue a warning for non-optimal k-parallelization
• remove unused input parameters from the schema and move some input parameters to a more logical location
• use strong type for more indices
• iterator over split index
• save magnetisation in JSON output

Fixes:

• sirius_add_hubbard_atom_pair() contained a bug
• init_atoms_to_grid_idx() is now called only in magnetic case
• performance fix for symmetrisation of muffin-tin functions and occupation matrices
• bug-fix in IORA o1 radial integrals
• sirius_set_nonlocal_occupation_matrix(): count spin index starting from 0
• sirius_get_wave_functions(): handle spin index properly
• linear solver for metals now properly handles k and k+q occupancies
• compute and print DFT total energy and free energy separately

SIRIUS/7.5.2

Minor release:

• API function returns band gap
• Muffin-tin radii can be set from the input file

SIRIUS/7.5.1

Minor updates:

• rebuild base image for ci/cd
• add api function to compute G+q augmentation charge
• add link to discourse.group
• fix compilation error for ~memory_pool+tests
• fix scalar-relativistic radial solver