[release] SIRIUS v7.6.0 (#1012)

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

CMakeLists.txt

@@ -5,7 +5,7 @@ include(CMakePackageConfigHelpers)
 project(SIRIUS
   DESCRIPTION "Domain specific library for electronic structure calculations"
   HOMEPAGE_URL "https://github.com/electronic-structure/SIRIUS"
-  VERSION 7.5.3
+  VERSION 7.6.0
   LANGUAGES CXX C)
 
 # for CUDA_ARCHITECTURES

doc/doxygen.cfg

@@ -39,7 +39,7 @@ PROJECT_NAME           = "SIRIUS"
 # control system is used.
 
 
-PROJECT_NUMBER         = "7.5.3"
+PROJECT_NUMBER         = "7.6.0"
 
 # Using the PROJECT_BRIEF tag one can provide an optional one line description
 # for a project that appears at the top of each page and should give viewer a

spack/packages/sirius/package.py

@@ -155,7 +155,8 @@ class Sirius(CMakePackage, CudaPackage, ROCmPackage):
         depends_on("[email protected]:")
         depends_on("spla+cuda", when="+cuda")
         depends_on("spla+rocm", when="+rocm")
-        depends_on("spla+openmp", when="+openmp")
+        # spla removed the openmp option in 1.6.0
+        conflicts("^spla@:1.5~openmp", when="+openmp")
 
     depends_on("nlcglib", when="+nlcglib")
     depends_on("nlcglib+rocm", when="+nlcglib+rocm")