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gromacs: Intel oneapi 2023 fixes (#36555)

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* gromacs: oneapi@2023 - g++-dependency and MKL path

Fixes to build with oneapi@2023 and MKL 2023.
* Depend on gcc and add GMX_GPLUSPLUS_PATH to it
* MKL seems to be picked up without explicit directives
  and the old directives fails (at least for my tests) with MKL
  2023.

* gromacs: oneapi@2023 fix - address style errors

* gromacs: add danielahlin as maintainer

Adding danielahlin as maintainer as discussed in https://github.com/spack/spack/pull/36555#issuecomment-1496224128 and https://github.com/spack/spack/pull/36555#issuecomment-1504682712

* Update package.py

---------

Co-authored-by: Christoph Junghans <christoph.junghans@gmail.com>
Co-authored-by: Christoph Junghans <junghans@lanl.gov>
Co-authored-by: Massimiliano Culpo <massimiliano.culpo@gmail.com>
This commit is contained in:
Daniel Ahlin 2023-04-13 03:19:42 +02:00 committed by GitHub
parent ced6353e14
commit 49fe67572e
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GPG key ID: 4AEE18F83AFDEB23
1 changed files with 12 additions and 5 deletions
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17
var/spack/repos/builtin/packages/gromacs/package.py
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@ -26,7 +26,7 @@ class Gromacs(CMakePackage, CudaPackage):
url = "https://ftp.gromacs.org/gromacs/gromacs-2022.2.tar.gz" url = "https://ftp.gromacs.org/gromacs/gromacs-2022.2.tar.gz"
list_url = "https://ftp.gromacs.org/gromacs" list_url = "https://ftp.gromacs.org/gromacs"
git = "https://gitlab.com/gromacs/gromacs.git" git = "https://gitlab.com/gromacs/gromacs.git"
maintainers("junghans", "marvinbernhardt") maintainers("danielahlin", "eirrgang", "junghans")
version("main", branch="main") version("main", branch="main")
version("master", branch="main", deprecated=True) version("master", branch="main", deprecated=True)
@ -243,6 +243,7 @@ class Gromacs(CMakePackage, CudaPackage):
depends_on("sycl", when="+sycl") depends_on("sycl", when="+sycl")
depends_on("lapack", when="+lapack") depends_on("lapack", when="+lapack")
depends_on("blas", when="+blas") depends_on("blas", when="+blas")
depends_on("gcc", when="%oneapi")
depends_on("hwloc@1.0:1", when="+hwloc@2016:2018") depends_on("hwloc@1.0:1", when="+hwloc@2016:2018")
depends_on("hwloc", when="+hwloc@2019:") depends_on("hwloc", when="+hwloc@2019:")
@ -426,6 +427,9 @@ def cmake_args(self):
if self.spec.satisfies("@2020:"): if self.spec.satisfies("@2020:"):
options.append("-DGMX_INSTALL_LEGACY_API=ON") options.append("-DGMX_INSTALL_LEGACY_API=ON")
if self.spec.satisfies("%oneapi"):
options.append("-DGMX_GPLUSPLUS_PATH=%s/g++" % self.spec["gcc"].prefix.bin)
if "+double" in self.spec: if "+double" in self.spec:
options.append("-DGMX_DOUBLE:BOOL=ON") options.append("-DGMX_DOUBLE:BOOL=ON")
@ -570,10 +574,13 @@ def cmake_args(self):
# fftw-api@3 is provided by intel-mkl or intel-parllel-studio # fftw-api@3 is provided by intel-mkl or intel-parllel-studio
# we use the mkl interface of gromacs # we use the mkl interface of gromacs
options.append("-DGMX_FFT_LIBRARY=mkl") options.append("-DGMX_FFT_LIBRARY=mkl")
options.append("-DMKL_INCLUDE_DIR={0}".format(self.spec["mkl"].headers.directories[0])) if not self.spec["mkl"].satisfies("@2023:"):
# The 'blas' property provides a minimal set of libraries options.append(
# that is sufficient for fft. Using full mkl fails the cmake test "-DMKL_INCLUDE_DIR={0}".format(self.spec["mkl"].headers.directories[0])
options.append("-DMKL_LIBRARIES={0}".format(self.spec["blas"].libs.joined(";"))) )
# The 'blas' property provides a minimal set of libraries
# that is sufficient for fft. Using full mkl fails the cmake test
options.append("-DMKL_LIBRARIES={0}".format(self.spec["blas"].libs.joined(";")))
else: else:
# we rely on the fftw-api@3 # we rely on the fftw-api@3
options.append("-DGMX_FFT_LIBRARY=fftw3") options.append("-DGMX_FFT_LIBRARY=fftw3")