From 9dc4553cf39ac3e6a24c6e8c86e25a724febc150 Mon Sep 17 00:00:00 2001 From: Simon Pintarelli <1237199+simonpintarelli@users.noreply.github.com> Date: Fri, 26 May 2023 00:58:04 +0200 Subject: sirius: add rocsolver/wannier90 (#37900) * sirius: add rocsolver dependency for 7.5: * add wannier90 --- var/spack/repos/builtin/packages/sirius/package.py | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/var/spack/repos/builtin/packages/sirius/package.py b/var/spack/repos/builtin/packages/sirius/package.py index 641a908377..c171e59113 100644 --- a/var/spack/repos/builtin/packages/sirius/package.py +++ b/var/spack/repos/builtin/packages/sirius/package.py @@ -150,7 +150,8 @@ class Sirius(CMakePackage, CudaPackage, ROCmPackage): variant("vdwxc", default=False, description="Enable libvdwxc support") variant("scalapack", default=False, description="Enable scalapack support") variant("magma", default=False, description="Enable MAGMA support") - variant("nlcglib", default=False, description="enable robust wave function optimization") + variant("nlcglib", default=False, description="Enable robust wave function optimization") + variant("wannier90", default=False, description="Enable Wannier90 library") variant( "build_type", default="Release", @@ -211,6 +212,7 @@ class Sirius(CMakePackage, CudaPackage, ROCmPackage): depends_on("scalapack", when="+scalapack") depends_on("rocblas", when="+rocm") + depends_on("rocsolver", when="@7.5.0: +rocm") # FindHIP cmake script only works for < 4.1 depends_on("hip@:4.0", when="@:7.2.0 +rocm") @@ -227,6 +229,9 @@ class Sirius(CMakePackage, CudaPackage, ROCmPackage): depends_on("blis threads=openmp", when="+openmp ^blis") depends_on("intel-mkl threads=openmp", when="+openmp ^intel-mkl") + depends_on("wannier90", when="@7.5.0: +wannier90") + depends_on("wannier90+shared", when="@7.5.0: +wannier90+shared") + depends_on("elpa+openmp", when="+elpa+openmp") depends_on("elpa~openmp", when="+elpa~openmp") @@ -285,6 +290,7 @@ class Sirius(CMakePackage, CudaPackage, ROCmPackage): self.define_from_variant("BUILD_SHARED_LIBS", "shared"), self.define_from_variant("USE_FP32", "single_precision"), self.define_from_variant("USE_PROFILER", "profiler"), + self.define_from_variant("USE_WANNIER90", "wannier90"), ] lapack = spec["lapack"] -- cgit v1.2.3-60-g2f50