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cp2k: fix builds on macOS, workaround reported issue with __contains__ (#35584)

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Co-authored-by: Robert Cohn <rscohn2@gmail.com>
Co-authored-by: Massimiliano Culpo <massimiliano.culpo@gmail.com>
This commit is contained in:
Tiziano Müller 2023-03-01 21:01:00 +01:00 committed by GitHub
parent 3bb03ea7d1
commit 44705b0a6e
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GPG key ID: 4AEE18F83AFDEB23
4 changed files with 39 additions and 36 deletions
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44
var/spack/repos/builtin/packages/cp2k/package.py
View file

@ -274,31 +274,14 @@ def archive_files(self):
def edit(self, spec, prefix):
pkgconf = which("pkg-config")
if "^fftw" in spec:
fftw = spec["fftw:openmp" if "+openmp" in spec else "fftw"]
fftw = spec["fftw-api"]
fftw_header_dir = fftw.headers.directories[0]
elif "^amdfftw" in spec:
fftw = spec["amdfftw:openmp" if "+openmp" in spec else "amdfftw"]
fftw_header_dir = fftw.headers.directories[0]
elif "^armpl-gcc" in spec:
fftw = spec["armpl-gcc:openmp" if "+openmp" in spec else "armpl-gcc"]
fftw_header_dir = fftw.headers.directories[0]
elif "^intel-mkl" in spec:
fftw = spec["intel-mkl"]
fftw_header_dir = fftw.headers.directories[0] + "/fftw"
elif "^intel-oneapi-mkl" in spec:
fftw = spec["intel-oneapi-mkl"]
fftw_header_dir = fftw.headers.directories[0] + "/fftw"
elif "^intel-parallel-studio+mkl" in spec:
fftw = spec["intel-parallel-studio"]
fftw_header_dir = "<NOTFOUND>"
# some providers (mainly Intel) keep the fftw headers in a subdirectory, find it
for incdir in [join_path(f, "fftw") for f in fftw.headers.directories]:
if os.path.exists(incdir):
fftw_header_dir = incdir
break
elif "^cray-fftw" in spec:
fftw = spec["cray-fftw"]
fftw_header_dir = fftw.headers.directories[0]
optimization_flags = {
"gcc": ["-O2", "-funroll-loops", "-ftree-vectorize"],
@ -401,11 +384,12 @@ def edit(self, spec, prefix):
ldflags.append((lapack + blas).search_flags)
libs.extend([str(x) for x in (fftw.libs, lapack, blas)])
if any(
p in spec for p in ("^intel-mkl", "^intel-parallel-studio+mkl", "^intel-oneapi-mkl")
):
if self.spec.satisfies("platform=darwin"):
cppflags.extend(["-D__NO_STATM_ACCESS"])
if spec["blas"].name in ("intel-mkl", "intel-parallel-studio", "intel-oneapi-mkl"):
cppflags += ["-D__MKL"]
elif "^accelerate" in spec:
elif spec["blas"].name == "accelerate":
cppflags += ["-D__ACCELERATE"]
if "+cosma" in spec:
@ -418,15 +402,15 @@ def edit(self, spec, prefix):
if "+mpi" in spec:
cppflags.extend(["-D__parallel", "-D__SCALAPACK"])
if "^intel-oneapi-mpi" in spec:
if spec["mpi"].name == "intel-oneapi-mpi":
mpi = [join_path(spec["intel-oneapi-mpi"].libs.directories[0], "libmpi.so")]
else:
mpi = spec["mpi:cxx"].libs
# while intel-mkl has a mpi variant and adds the scalapack
# libs to its libs, intel-oneapi-mkl does not.
if "^intel-oneapi-mkl" in spec:
mpi_impl = "openmpi" if "^openmpi" in spec else "intelmpi"
if spec["scalapack"].name == "intel-oneapi-mkl":
mpi_impl = "openmpi" if spec["mpi"] == "openmpi" else "intelmpi"
scalapack = [
join_path(
spec["intel-oneapi-mkl"].libs.directories[0], "libmkl_scalapack_lp64.so"
@ -662,10 +646,10 @@ def edit(self, spec, prefix):
#
# and use `-fpp` instead
mkf.write("CPP = # {0} -P\n".format(spack_cc))
mkf.write("AR = {0}/xiar -r\n".format(intel_bin_dir))
mkf.write("AR = {0}/xiar -qs\n".format(intel_bin_dir))
else:
mkf.write("CPP = # {0} -E\n".format(spack_cc))
mkf.write("AR = ar -r\n")
mkf.write("AR = ar -qs\n") # r = qs is a GNU extension
if "+cuda" in spec:
mkf.write(
@ -762,7 +746,7 @@ def fix_package_config(self):
content += " " + self.spec["lapack"].libs.ld_flags
content += " " + self.spec["fftw-api"].libs.ld_flags
if "^fftw+openmp" in self.spec:
if (self.spec["fftw-api"].name == "fftw") and ("+openmp" in self.spec["fftw"]):
content += " -lfftw3_omp"
content += "\n"

6
var/spack/repos/builtin/packages/intel-oneapi-mkl/package.py
View file

@ -3,6 +3,7 @@
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from os.path import dirname, isdir
from spack.package import *
@ -153,7 +154,10 @@ def _find_mkl_libs(self, shared):
if "+cluster" in self.spec:
libs.append(self._xlp64_lib("libmkl_blacs_intelmpi"))
return find_libraries(libs, self.component_prefix.lib.intel64, shared=shared)
lib_path = self.component_prefix.lib.intel64
lib_path = lib_path if isdir(lib_path) else dirname(lib_path)
return find_libraries(libs, lib_path, shared=shared)
def _xlp64_lib(self, lib):
return lib + ("_ilp64" if "+ilp64" in self.spec else "_lp64")

13
var/spack/repos/builtin/packages/netlib-scalapack/fix-build-macos.patch Normal file
View file

@ -0,0 +1,13 @@
diff --git a/CMakeLists.txt b/CMakeLists.txt
index 85ea82a..86222e0 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -232,7 +232,7 @@ append_subdir_files(src-C "SRC")
if (UNIX)
add_library(scalapack ${blacs} ${tools} ${tools-C} ${extra_lapack} ${pblas} ${pblas-F} ${ptzblas} ${ptools} ${pbblas} ${redist} ${src} ${src-C})
- target_link_libraries( scalapack ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES})
+ target_link_libraries( scalapack ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES} ${MPI_Fortran_LIBRARIES})
scalapack_install_library(scalapack)
else (UNIX) # Need to separate Fortran and C Code
OPTION(BUILD_SHARED_LIBS "Build shared libraries" ON )

2
var/spack/repos/builtin/packages/netlib-scalapack/package.py
View file

@ -44,6 +44,8 @@ class ScalapackBase(CMakePackage):
sha256="072b006e485f0ca4cba56096912a986e4d3da73aae51c2205928aa5eb842cefd",
when="@2.2.0",
)
# From Homebrew, integrated @upstream in different form over multiple commits
patch("fix-build-macos.patch", when="@2.2.0")
def flag_handler(self, name, flags):
iflags = []