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authorHarmen Stoppels <me@harmenstoppels.nl>2023-10-27 09:51:12 +0200
committerGitHub <noreply@github.com>2023-10-27 09:51:12 +0200
commit9b8fb413c3df05223edd400d2518475d65e6ba13 (patch)
tree457c3fd1a9c427f6b2e66f11af62e7c3d236d518 /var
parent51275df0b13da8bef1db50d2451c741bfee292bf (diff)
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gromacs: default to external blas & lapack (#40490)
* gromacs: default to external blas & lapack * drop vendored lapack/blas altogether
Diffstat (limited to 'var')
-rw-r--r--var/spack/repos/builtin/packages/gromacs/package.py36
1 files changed, 8 insertions, 28 deletions
diff --git a/var/spack/repos/builtin/packages/gromacs/package.py b/var/spack/repos/builtin/packages/gromacs/package.py
index d516add377..7a4147a6ee 100644
--- a/var/spack/repos/builtin/packages/gromacs/package.py
+++ b/var/spack/repos/builtin/packages/gromacs/package.py
@@ -142,8 +142,6 @@ class Gromacs(CMakePackage, CudaPackage):
msg="GMX_RELAXED_DOUBLE_PRECISION option removed for GROMACS 2021.",
)
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("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"
)
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("%gcc@:8", when="@2023:", msg="GROMACS requires GCC 9 or later since version 2023")
conflicts(
@@ -255,8 +243,8 @@ class Gromacs(CMakePackage, CudaPackage):
depends_on("cmake@3.16.0:3", type="build", when="%fj")
depends_on("cuda", when="+cuda")
depends_on("sycl", when="+sycl")
- depends_on("lapack", when="+lapack")
- depends_on("blas", when="+blas")
+ depends_on("lapack")
+ depends_on("blas")
depends_on("gcc", when="%oneapi ~intel_provided_gcc")
depends_on("gcc", when="%intel ~intel_provided_gcc")
@@ -504,21 +492,13 @@ class CMakeBuilder(spack.build_systems.cmake.CMakeBuilder):
if "+cuda" in self.spec:
options.append("-DCUDA_TOOLKIT_ROOT_DIR:STRING=" + self.spec["cuda"].prefix)
- if "+lapack" in self.spec:
- options.append("-DGMX_EXTERNAL_LAPACK:BOOL=ON")
- if self.spec["lapack"].libs:
- options.append(
- "-DGMX_LAPACK_USER={0}".format(self.spec["lapack"].libs.joined(";"))
- )
- else:
- options.append("-DGMX_EXTERNAL_LAPACK:BOOL=OFF")
+ options.append("-DGMX_EXTERNAL_LAPACK:BOOL=ON")
+ if self.spec["lapack"].libs:
+ options.append("-DGMX_LAPACK_USER={0}".format(self.spec["lapack"].libs.joined(";")))
- if "+blas" in self.spec:
- options.append("-DGMX_EXTERNAL_BLAS:BOOL=ON")
- if self.spec["blas"].libs:
- options.append("-DGMX_BLAS_USER={0}".format(self.spec["blas"].libs.joined(";")))
- else:
- options.append("-DGMX_EXTERNAL_BLAS:BOOL=OFF")
+ options.append("-DGMX_EXTERNAL_BLAS:BOOL=ON")
+ if self.spec["blas"].libs:
+ options.append("-DGMX_BLAS_USER={0}".format(self.spec["blas"].libs.joined(";")))
if "+cp2k" in self.spec:
options.append("-DGMX_CP2K:BOOL=ON")