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gromacs: default to external blas & lapack (#40490)

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* gromacs: default to external blas & lapack

* drop vendored lapack/blas altogether
This commit is contained in:
Harmen Stoppels
2023-10-27 09:51:12 +02:00
committed by GitHub
parent 51275df0b1
commit 9b8fb413c3
1 changed files with 8 additions and 28 deletions
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36
var/spack/repos/builtin/packages/gromacs/package.py
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@@ -142,8 +142,6 @@ class Gromacs(CMakePackage, CudaPackage):
msg="GMX_RELAXED_DOUBLE_PRECISION option removed for GROMACS 2021.", msg="GMX_RELAXED_DOUBLE_PRECISION option removed for GROMACS 2021.",
) )
variant("hwloc", default=True, description="Use the hwloc portable hardware locality library") variant("hwloc", default=True, description="Use the hwloc portable hardware locality library")
variant("lapack", default=False, description="Enables an external LAPACK library")
variant("blas", default=False, description="Enables an external BLAS library")
variant("cycle_subcounters", default=False, description="Enables cycle subcounters") variant("cycle_subcounters", default=False, description="Enables cycle subcounters")
variant("cp2k", default=False, description="CP2K QM/MM interface integration") variant("cp2k", default=False, description="CP2K QM/MM interface integration")
@@ -151,16 +149,6 @@ class Gromacs(CMakePackage, CudaPackage):
"+cp2k", when="@:2021", msg="CP2K QM/MM support have been introduced in GROMACS 2022" "+cp2k", when="@:2021", msg="CP2K QM/MM support have been introduced in GROMACS 2022"
) )
conflicts("+shared", when="+cp2k", msg="Enabling CP2K requires static build") conflicts("+shared", when="+cp2k", msg="Enabling CP2K requires static build")
conflicts(
"~lapack",
when="+cp2k",
msg="GROMACS and CP2K should use the same lapack, please disable bundled lapack",
)
conflicts(
"~blas",
when="+cp2k",
msg="GROMACS and CP2K should use the same blas, please disable bundled blas",
)
conflicts("%intel", when="@2022:", msg="GROMACS %intel support was removed in version 2022") conflicts("%intel", when="@2022:", msg="GROMACS %intel support was removed in version 2022")
conflicts("%gcc@:8", when="@2023:", msg="GROMACS requires GCC 9 or later since version 2023") conflicts("%gcc@:8", when="@2023:", msg="GROMACS requires GCC 9 or later since version 2023")
conflicts( conflicts(
@@ -255,8 +243,8 @@ class Gromacs(CMakePackage, CudaPackage):
depends_on("cmake@3.16.0:3", type="build", when="%fj") depends_on("cmake@3.16.0:3", type="build", when="%fj")
depends_on("cuda", when="+cuda") depends_on("cuda", when="+cuda")
depends_on("sycl", when="+sycl") depends_on("sycl", when="+sycl")
depends_on("lapack", when="+lapack") depends_on("lapack")
depends_on("blas", when="+blas") depends_on("blas")
depends_on("gcc", when="%oneapi ~intel_provided_gcc") depends_on("gcc", when="%oneapi ~intel_provided_gcc")
depends_on("gcc", when="%intel ~intel_provided_gcc") depends_on("gcc", when="%intel ~intel_provided_gcc")
@@ -504,21 +492,13 @@ def cmake_args(self):
if "+cuda" in self.spec: if "+cuda" in self.spec:
options.append("-DCUDA_TOOLKIT_ROOT_DIR:STRING=" + self.spec["cuda"].prefix) options.append("-DCUDA_TOOLKIT_ROOT_DIR:STRING=" + self.spec["cuda"].prefix)
if "+lapack" in self.spec: options.append("-DGMX_EXTERNAL_LAPACK:BOOL=ON")
options.append("-DGMX_EXTERNAL_LAPACK:BOOL=ON") if self.spec["lapack"].libs:
if self.spec["lapack"].libs: options.append("-DGMX_LAPACK_USER={0}".format(self.spec["lapack"].libs.joined(";")))
options.append(
"-DGMX_LAPACK_USER={0}".format(self.spec["lapack"].libs.joined(";"))
)
else:
options.append("-DGMX_EXTERNAL_LAPACK:BOOL=OFF")
if "+blas" in self.spec: options.append("-DGMX_EXTERNAL_BLAS:BOOL=ON")
options.append("-DGMX_EXTERNAL_BLAS:BOOL=ON") if self.spec["blas"].libs:
if self.spec["blas"].libs: options.append("-DGMX_BLAS_USER={0}".format(self.spec["blas"].libs.joined(";")))
options.append("-DGMX_BLAS_USER={0}".format(self.spec["blas"].libs.joined(";")))
else:
options.append("-DGMX_EXTERNAL_BLAS:BOOL=OFF")
if "+cp2k" in self.spec: if "+cp2k" in self.spec:
options.append("-DGMX_CP2K:BOOL=ON") options.append("-DGMX_CP2K:BOOL=ON")