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sirius: new version, libsci supports (#32443)

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Simon Pintarelli 2022-09-12 16:56:14 +02:00 committed by GitHub
parent e5dcc43b57
commit cb3b5fb716
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1 changed files with 9 additions and 6 deletions
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15
var/spack/repos/builtin/packages/sirius/package.py
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@ -21,6 +21,8 @@ class Sirius(CMakePackage, CudaPackage, ROCmPackage):
version("develop", branch="develop")
version("master", branch="master")
version("7.3.2", sha256="a256508de6b344345c295ad8642dbb260c4753cd87cc3dd192605c33542955d7")
version("7.3.1", sha256="8bf9848b8ebf0b43797fd359adf8c84f00822de4eb677e3049f22baa72735e98")
version("7.3.0", sha256="69b5cf356adbe181be6c919032859c4e0160901ff42a885d7e7ea0f38cc772e2")
version("7.2.7", sha256="929bf7f131a4847624858b9c4295532c24b0c06f6dcef5453c0dfc33fb78eb03")
version("7.2.6", sha256="e751fd46cdc7c481ab23b0839d3f27fb00b75dc61dc22a650c92fe8e35336e3a")
@ -213,6 +215,7 @@ class Sirius(CMakePackage, CudaPackage, ROCmPackage):
conflicts("+boost_filesystem", when="~apps")
conflicts("^libxc@5.0.0") # known to produce incorrect results
conflicts("+single_precision", when="@:7.2.4")
conflicts("+scalapack", when="^cray-libsci")
# Propagate openmp to blas
depends_on("openblas threads=openmp", when="+openmp ^openblas")
@ -223,12 +226,9 @@ class Sirius(CMakePackage, CudaPackage, ROCmPackage):
depends_on("elpa+openmp", when="+elpa+openmp")
depends_on("elpa~openmp", when="+elpa~openmp")
depends_on("eigen@3.4.0:", when="@7.4: +tests")
depends_on("eigen@3.4.0:", when="@7.3.2: +tests")
depends_on("costa+shared", when="@7.4:")
# TODO:
# add support for CRAY_LIBSCI, testing
depends_on("costa+shared", when="@7.3.2:")
patch("strip-spglib-include-subfolder.patch", when="@6.1.5")
patch("link-libraries-fortran.patch", when="@6.1.5")
@ -290,7 +290,7 @@ def cmake_args(self):
]
)
if "+scalapack" in spec:
if "+scalapack" in spec and "^cray-libsci" not in spec:
args.extend(
[
self.define("SCALAPACK_FOUND", "true"),
@ -299,6 +299,9 @@ def cmake_args(self):
]
)
if "^cray-libsci" in spec:
args.append(self.define("USE_CRAY_LIBSCI", "ON"))
if spec["blas"].name in ["intel-mkl", "intel-parallel-studio"]:
args.append(self.define("USE_MKL", "ON"))