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| author | Massimiliano Culpo <massimiliano.culpo@gmail.com> | 2023-11-10 14:56:04 +0100 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2023-11-10 13:56:04 +0000 |
| commit | fbf02b561ae628ea14302d4b55a02e3ee2f4ec2c (patch) | |
| tree | ac3b0571112da8e1578ce140b84b6417c458288e /var/spack/repos/builtin/packages/gromacs | |
| parent | 4027a2139b053251dafc2de38d24eac4d69d42a0 (diff) | |
| download | spack-fbf02b561ae628ea14302d4b55a02e3ee2f4ec2c.tar.gz spack-fbf02b561ae628ea14302d4b55a02e3ee2f4ec2c.tar.bz2 spack-fbf02b561ae628ea14302d4b55a02e3ee2f4ec2c.tar.xz spack-fbf02b561ae628ea14302d4b55a02e3ee2f4ec2c.zip | |
gromacs et al: fix ^mkl pattern (#41002)
The ^mkl pattern was used to refer to three packages
even though none of software using it was depending
on "mkl".
This pattern, which follows Hyrum's law, is now being
removed in favor of a more explicit one.
In this PR gromacs, abinit, lammps, and quantum-espresso
are modified.
Intel packages are also modified to provide "lapack"
and "blas" together.
Diffstat (limited to 'var/spack/repos/builtin/packages/gromacs')
| -rw-r--r-- | var/spack/repos/builtin/packages/gromacs/package.py | 7 |
1 files changed, 6 insertions, 1 deletions
diff --git a/var/spack/repos/builtin/packages/gromacs/package.py b/var/spack/repos/builtin/packages/gromacs/package.py index 7a4147a6ee..66c594c71e 100644 --- a/var/spack/repos/builtin/packages/gromacs/package.py +++ b/var/spack/repos/builtin/packages/gromacs/package.py @@ -263,6 +263,11 @@ class Gromacs(CMakePackage, CudaPackage): msg="Only attempt to find gcc libs for Intel compiler if Intel compiler is used.", ) + # If the Intel suite is used for Lapack, it must be used for fftw and vice-versa + for _intel_pkg in INTEL_MATH_LIBRARIES: + requires(f"^[virtuals=fftw-api] {_intel_pkg}", when=f"^[virtuals=lapack] {_intel_pkg}") + requires(f"^[virtuals=lapack] {_intel_pkg}", when=f"^[virtuals=fftw-api] {_intel_pkg}") + patch("gmxDetectCpu-cmake-3.14.patch", when="@2018:2019.3^cmake@3.14.0:") patch("gmxDetectSimd-cmake-3.14.patch", when="@5.0:2017^cmake@3.14.0:") # 2021.2 will always try to build tests (see https://gromacs.bioexcel.eu/t/compilation-failure-for-gromacs-2021-1-and-2021-2-with-cmake-3-20-2/2129) @@ -594,7 +599,7 @@ class CMakeBuilder(spack.build_systems.cmake.CMakeBuilder): "-DGMX_OPENMP_MAX_THREADS=%s" % self.spec.variants["openmp_max_threads"].value ) - if "^mkl" in self.spec: + if self.spec["lapack"].name in INTEL_MATH_LIBRARIES: # fftw-api@3 is provided by intel-mkl or intel-parllel-studio # we use the mkl interface of gromacs options.append("-DGMX_FFT_LIBRARY=mkl") |