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gromacs: Add new variants and clarify existing ones (#41115)

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* gromacs: Add new variants and clarify existing ones

Add new variants that reflect existing capabilities and defaults in
the upstream build system. Add other existing constraints that were
not yet specified.

* conform to style

* Fix missing hyphens

* Correct cmake variable names
This commit is contained in:
Mark Abraham 2023-11-19 00:48:00 +01:00 committed by GitHub
parent 50051b5619
commit 6ca49549d9
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GPG key ID: 4AEE18F83AFDEB23
1 changed files with 45 additions and 2 deletions
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47
var/spack/repos/builtin/packages/gromacs/package.py
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@ -90,9 +90,26 @@ class Gromacs(CMakePackage, CudaPackage):
default=False,
description="Produces a double precision version of the executables",
)
variant("cufftmp", default=False, when="+cuda+mpi", description="Enable Multi GPU FFT support")
variant(
"cufftmp",
default=False,
when="@2022: +cuda+mpi",
description="Enable multi-GPU FFT support with cuFFTMp",
)
variant(
"heffte",
default=False,
when="@2021: +sycl+mpi",
description="Enable multi-GPU FFT support with HeFFTe",
)
variant("opencl", default=False, description="Enable OpenCL support")
variant("sycl", default=False, description="Enable SYCL support")
variant("sycl", default=False, when="@2021:", description="Enable SYCL support")
variant(
"intel-data-center-gpu-max",
default=False,
when="@2022:",
description="Enable support for Intel Data Center GPU Max",
)
variant("nosuffix", default=False, description="Disable default suffixes")
variant(
"build_type",
@ -108,6 +125,18 @@ class Gromacs(CMakePackage, CudaPackage):
"Profile",
),
)
variant(
"nblib",
default=True,
when="@2021:",
description="Build and install the NB-LIB C++ API for GROMACS",
)
variant(
"gmxapi",
default=True,
when="@2019:",
description="Build and install the gmxlib python API for GROMACS",
)
variant(
"mdrun_only",
default=False,
@ -254,6 +283,7 @@ class Gromacs(CMakePackage, CudaPackage):
depends_on("cp2k@8.1:", when="+cp2k")
depends_on("nvhpc", when="+cufftmp")
depends_on("heffte", when="+heffte")
requires(
"%intel",
@ -516,6 +546,19 @@ def cmake_args(self):
+ f'/{self.spec["nvhpc"].version}/math_libs'
)
if "+heffte" in self.spec:
options.append("-DGMX_USE_HEFFTE=on")
options.append(f'-DHeffte_ROOT={self.spec["heffte"].prefix}')
if "+intel-data-center-gpu-max" in self.spec:
options.append("-DGMX_GPU_NB_CLUSTER_SIZE=8")
options.append("-DGMX_GPU_NB_NUM_CLUSTER_PER_CELL_X=1")
if "~nblib" in self.spec:
options.append("-DGMX_INSTALL_NBLIB_API=OFF")
if "~gmxapi" in self.spec:
options.append("-DGMXAPI=OFF")
# Activate SIMD based on properties of the target
target = self.spec.target
if target >= "zen4":