Taillefumier Mathieu

Enable sirius support of dft+U

1

- enable SIRIUS LDA+U support (+V term needs modifications in the cp2k input system) - updated sirius

building cp2k with cmake

16

Please add a comment to this issue to report any build that do not work properly. To ease debugging, would it be possible to also copy/paste the cmake output.

[API] Add function for parsing hubbard.dat style files

3

Add the possibility to parse QE hubbard.dat file directly with SIRIUS. It is useful for cp2k.

Fix minor compilations issues with rocm 6 and spack

2

- Remove the CMAKE_MPICXX_* from the CosmaConfig.cmake.in template - Fix include path for rccl.h

- SIRIUS supports UPF v2 files now - various fixes for U+V corrections

This PR removes as many compilation warnings (and error) as possible without changing the structure of the code. Additionally it applies clang-format to the modified files following the rules found...

Cleanup/sse removal

4

Removed any reference to SSE and OPTERON support in the code and configure.in - [x] cleanup the documentation

Removed the sf directory

5

Removed the sf directory entirely. No change to the code so far.

build tmlQCD with cmake. Requirements all changes are in the `cmake_support` branch - [ ] Build small dependencies if not found - [x] Plan for hdff5 - [x] Initial build...

Unified memory

2

Add AMD unified memory support to COSMA