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sirius: add libxc constraint (#48184)

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* sirius: add libxc constraint

* add myself as maintainer
This commit is contained in:
Rocco Meli 2024-12-19 19:36:04 +01:00 committed by GitHub
parent eb178e6840
commit 9db8f8ea88
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GPG Key ID: B5690EEEBB952194
1 changed files with 7 additions and 5 deletions
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12
var/spack/repos/builtin/packages/sirius/package.py
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@ -16,7 +16,7 @@ class Sirius(CMakePackage, CudaPackage, ROCmPackage):
list_url = "https://github.com/electronic-structure/SIRIUS/releases" list_url = "https://github.com/electronic-structure/SIRIUS/releases"
git = "https://github.com/electronic-structure/SIRIUS.git" git = "https://github.com/electronic-structure/SIRIUS.git"
maintainers("simonpintarelli", "haampie", "dev-zero", "AdhocMan", "toxa81") maintainers("simonpintarelli", "haampie", "dev-zero", "AdhocMan", "toxa81", "RMeli")
license("BSD-2-Clause") license("BSD-2-Clause")
@ -84,8 +84,9 @@ class Sirius(CMakePackage, CudaPackage, ROCmPackage):
deprecated=True, deprecated=True,
) )
depends_on("cxx", type="build") # generated depends_on("cxx", type="build")
depends_on("fortran", type="build") # generated depends_on("c", type="build")
depends_on("fortran", type="build")
variant("shared", default=True, description="Build shared libraries") variant("shared", default=True, description="Build shared libraries")
variant("openmp", default=True, description="Build with OpenMP support") variant("openmp", default=True, description="Build with OpenMP support")
@ -130,6 +131,7 @@ class Sirius(CMakePackage, CudaPackage, ROCmPackage):
depends_on("fftw-api@3") depends_on("fftw-api@3")
depends_on("libxc@3.0.0:") depends_on("libxc@3.0.0:")
depends_on("libxc@4.0.0:", when="@7.2.0:") depends_on("libxc@4.0.0:", when="@7.2.0:")
depends_on("libxc@:6", when="@:7.6.1")
depends_on("spglib") depends_on("spglib")
depends_on("hdf5+hl") depends_on("hdf5+hl")
depends_on("pkgconfig", type="build") depends_on("pkgconfig", type="build")
@ -206,7 +208,7 @@ class Sirius(CMakePackage, CudaPackage, ROCmPackage):
when="+scalapack ^[virtuals=blas,lapack,fftw-api] intel-oneapi-mkl", when="+scalapack ^[virtuals=blas,lapack,fftw-api] intel-oneapi-mkl",
) )
conflicts("intel-mkl", when="@develop") # TODO: Change to @7.5.3 conflicts("intel-mkl", when="@7.6.0:")
# MKLConfig.cmake introduced in 2021.3 # MKLConfig.cmake introduced in 2021.3
conflicts("intel-oneapi-mkl@:2021.2", when="^intel-oneapi-mkl") conflicts("intel-oneapi-mkl@:2021.2", when="^intel-oneapi-mkl")
@ -289,7 +291,7 @@ def cmake_args(self):
if spec["blas"].name in INTEL_MATH_LIBRARIES: if spec["blas"].name in INTEL_MATH_LIBRARIES:
args.append(self.define(cm_label + "USE_MKL", "ON")) args.append(self.define(cm_label + "USE_MKL", "ON"))
if spec.satisfies("@develop"): # TODO: Change to @7.5.3: if spec.satisfies("@7.6.0:"):
mkl_mapper = { mkl_mapper = {
"threading": { "threading": {
"none": "sequential", "none": "sequential",