diff options
| -rw-r--r-- | var/spack/repos/builtin/packages/gromacs/package.py | 30 |
1 files changed, 27 insertions, 3 deletions
diff --git a/var/spack/repos/builtin/packages/gromacs/package.py b/var/spack/repos/builtin/packages/gromacs/package.py index d255bdff68..e6989f5bbd 100644 --- a/var/spack/repos/builtin/packages/gromacs/package.py +++ b/var/spack/repos/builtin/packages/gromacs/package.py @@ -232,6 +232,13 @@ class Gromacs(CMakePackage, CudaPackage): for gmx_ver, plumed_vers in plumed_patches.items(): depends_on("plumed@{0}".format(plumed_vers), when="@{0}+plumed".format(gmx_ver)) + variant( + "intel_provided_gcc", + default=False, + description="Use this if Intel compiler is installed through spack." + + "The g++ location is written to icp{c,x}.cfg", + ) + depends_on("fftw-api@3") depends_on("cmake@2.8.8:3", type="build") depends_on("cmake@3.4.3:3", type="build", when="@2018:") @@ -244,7 +251,8 @@ class Gromacs(CMakePackage, CudaPackage): depends_on("sycl", when="+sycl") depends_on("lapack", when="+lapack") depends_on("blas", when="+blas") - depends_on("gcc", when="%oneapi") + depends_on("gcc", when="%oneapi ~intel_provided_gcc") + depends_on("gcc", when="%intel ~intel_provided_gcc") depends_on("hwloc@1.0:1", when="+hwloc@2016:2018") depends_on("hwloc", when="+hwloc@2019:") @@ -254,6 +262,14 @@ class Gromacs(CMakePackage, CudaPackage): depends_on("nvhpc", when="+cufftmp") + requires( + "%intel", + "%oneapi", + policy="one_of", + when="+intel_provided_gcc", + msg="Only attempt to find gcc libs for Intel compiler if Intel compiler is used.", + ) + 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:") @@ -431,8 +447,16 @@ class CMakeBuilder(spack.build_systems.cmake.CMakeBuilder): if self.spec.satisfies("@2020:"): 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 self.spec.satisfies("%oneapi") or self.spec.satisfies("%intel"): + # If intel-oneapi-compilers was installed through spack the gcc is added to the + # configuration file. + if self.spec.satisfies("+intel_provided_gcc") and os.path.exists( + ".".join([os.environ["SPACK_CXX"], "cfg"]) + ): + with open(".".join([os.environ["SPACK_CXX"], "cfg"]), "r") as f: + options.append("-DCMAKE_CXX_FLAGS={}".format(f.read())) + else: + options.append("-DGMX_GPLUSPLUS_PATH=%s/g++" % self.spec["gcc"].prefix.bin) if "+double" in self.spec: options.append("-DGMX_DOUBLE:BOOL=ON") |