diff options
| -rw-r--r-- | var/spack/repos/builtin/packages/gromacs/package.py | 36 |
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") |