bugfix + added verification test

Author: abussy

spack/packages/sirius/package.py

@@ -94,7 +94,6 @@ class Sirius(CMakePackage, CudaPackage, ROCmPackage):
     variant("magma", default=False, description="Enable MAGMA support")
     variant("nlcglib", default=False, description="Enable robust wave function optimization")
     variant("wannier90", default=False, description="Enable Wannier90 library")
-    variant("pugixml", default=False, description="Enable direct reading of UPF v2 pseudopotentials")
     variant(
         "build_type",
         default="Release",
@@ -109,6 +108,10 @@ class Sirius(CMakePackage, CudaPackage, ROCmPackage):
     )
     variant("nvtx", default=False, description="Use NVTX profiler")
 
+    with when("@7.6:"): 
+        variant("pugixml", default=False, description="Enable direct reading of UPF v2 pseudopotentials")
+        conflicts("+tests~pugixml")
+
     depends_on("[email protected]:", type="build")
     depends_on("mpi")
     depends_on("gsl")

src/unit_cell/atom_type.cpp

@@ -732,10 +732,6 @@ Atom_type::read_input(nlohmann::json const& parser)
         free_atom_radial_grid_ = Radial_grid_ext<double>(static_cast<int>(fa_r.size()), fa_r.data());
         /* read density */
         free_atom_density_ = parser["free_atom"]["density"].get<std::vector<double>>();
-
-        if (!parser) {
-            return;
-        }
     }
 }
 

verification/README.md

@@ -45,3 +45,4 @@ salloc -N4 -C gpu --time=60:00 -A csstaff
 | test29 | NiO     | \[2, 2, 2\] | - Ni: USPP <br> - O: PAW <br> Hubbard correction |  GGA (PBE-sol) | AFM collinear | - Hubbard U+V correction |
 | test30 | NiO     | \[2, 2, 2\] | USPP <br> Hubbard correction | GGA (PBE) | non-magnetic | - Constrained Hubbard potential <br> - full orthogonalization of atomic orbitals |
 | test31 | H       | \[2, 2, 2\] | full-potential | LDA (PZ) | non-magnetic | - test of Koelling-Harmon radial solver |
+| test32 | SrVO3   | \[2, 2, 2\] | USPP, PAW & NC | GGA (PBE)| non-magnetic | testing the parsing of UPF v2 files with pugixml |