Releases: electronic-structure/SIRIUS
Releases · electronic-structure/SIRIUS
SIRIUS/7.5.2
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.
SIRIUS/7.2.8
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.
SIRIUS/7.2.6
This release contains minor improvements to various parts of the code.