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

SIRIUS/7.5.0

This release contains the following updates:

• switch to C++17
• improvements to CMake build system (CMake >= 3.23 is now required) to have a better support for CUDA and ROCm
• scoped names for predefined macros
• improved spack recipe
• memory pool is now provided by Umpire; custom memory pool is removed
• bindings to DLA-F library to solve eigenvalue problem
• more logic in source code and namespace structuring
• improvements to python module
• improvements to the CI/CD setup
• fixes to linear solver interface
• new implementation of split index with iterators
• refactoring of mdarray class
• get rid of Band class in favour of pure functions
• remove optional dependency on boost::filesystem
• apply source code formatting and enable formatting check for each PR

SIRIUS/7.4.3

Internal release to test integration with CP2K

SIRIUS/7.4.0

This pre-release contains the following changes:

• update of the API to pass Fortran arrays natively
• interface with the Exciting FP-LAPW code
• add vc-sqnm library for local geometry optimisation
• fixes in the LDA+U+V implementation for non-magnetic case
• update Python module; drop Python2 support
• refactor Wave_function class; simplify and optimise wf::inner(), wf::transform() and wf::ortho() functions
• introduce output stream; now the output can be directed to stdout, file or buffer
• allow external order of G-vectors
• other minor fixes and optimisations in various parts of the code

SIRIUS/7.3.2

A new release of the SIRIUS library contains the following updates

• use COSTA library to change matrix distributions over MPI grid
• LDA+U+V implementation for total energy, forces and stress for atomic and ortho-atomic orbitals
• PoC implementation of the linear CG solver
• minor fixes and code refactoring

SIRIUS/7.3.1

Contains the following updates:

• fix for the new ELPA interface
• fix for the IPO and static linking
• fix for the upf Python script
• added EoS task in the mini-app
• simplify generation of Fortran API

SIRIUS/7.3.0

Latest stable release.