Electronic Structure SIRIUS Versions Save

Minor release:

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

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

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

Internal release to test integration with CP2K

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

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

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

Latest stable release.

In this release:

• Improve and simplify the API functions. Now error code can be passed as an optional argument to all functions. The helper functions that set and get parameters are also simplified.
• Support for FP32 arithmetic and mixed-precision DFT. Several parameters that control the FP32/FP64 computations were added to the input schema.

This release contains minor improvements to various parts of the code.