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elk: add v8.3.22 and fix a few issues (#35678)

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acastanedam 2023-03-01 12:55:02 +01:00 committed by GitHub
parent d71eca74a3
commit 4f97bb118f
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1 changed files with 29 additions and 17 deletions
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46
var/spack/repos/builtin/packages/elk/package.py
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@ -13,6 +13,7 @@ class Elk(MakefilePackage):
homepage = "https://elk.sourceforge.io/"
url = "https://sourceforge.net/projects/elk/files/elk-3.3.17.tgz"
version("8.3.22", sha256="1c31f09b7c09d6b24e775d4f0d5e1e8871f95a7656ee4ca21ac17dbe7ea16277")
version("7.2.42", sha256="73f03776dbf9b2147bfcc5b7c062af5befa0944608f6fc4b6a1e590615400fc6")
version("7.1.14", sha256="7c2ff30f4b1d72d5dc116de9d70761f2c206700c69d85dd82a17a5a6374453d2")
version("7.0.12", sha256="9995387c681d0e5a9bd52cb274530b23c0370468b6be86f6c90a6ec445cb8a01")
@ -112,6 +113,8 @@ def edit(self, spec, prefix):
flags = "-O3 -ip -unroll -no-prec-div"
elif self.compiler.name == "gcc":
flags = "-O3 -ffast-math -funroll-loops"
if spec.satisfies("%gcc@10:"):
flags += " -fallow-argument-mismatch "
elif self.compiler.name == "pgi":
flags = "-O3 -lpthread"
elif self.compiler.name == "g95":
@ -127,6 +130,10 @@ def edit(self, spec, prefix):
config["F90"] = spec["mpi"].mpifc
config["F77"] = spec["mpi"].mpif77
config["SRC_MPI"] = " "
else:
config["F90"] = spack_fc
config["F77"] = spack_f77
config["SRC_MPI"] = "mpi_stub.f90"
# OpenMP support
if "+openmp" in spec:
@ -137,6 +144,9 @@ def edit(self, spec, prefix):
# BLAS/LAPACK support
# Note: openblas must be compiled with OpenMP support
# if the +openmp variant is chosen
if "linalg=internal" in spec:
self.build_targets.append("blas")
self.build_targets.append("lapack")
if "linalg=generic" in spec:
blas = spec["blas"].libs.joined()
lapack = spec["lapack"].libs.joined()
@ -151,27 +161,23 @@ def edit(self, spec, prefix):
config["LIB_LPK"] = " ".join(["lapack.a ", spec["blis"].libs.ld_flags])
config["SRC_BLIS"] = " "
# FFT
if "fft=fftw" in spec:
if "fft=internal" in spec:
self.build_targets.append("fft")
elif "fft=fftw" in spec:
config["LIB_FFT"] = spec["fftw"].libs.ld_flags
config["SRC_FFT"] = "zfftifc_fftw.f90"
if "fftw=mkl" in spec:
elif "fft=mkl" in spec:
config["LIB_FFT"] = spec["mkl"].libs.ld_flags
config["SRC_FFT"] = " "
# MPI support
if "+mpi" in spec:
config["F90"] = spec["mpi"].mpifc
config["F77"] = spec["mpi"].mpif77
else:
config["F90"] = spack_fc
config["F77"] = spack_f77
config["SRC_MPI"] = "mpi_stub.f90"
# OpenMP support
if "+openmp" in spec:
config["F90_OPTS"] += " " + self.compiler.openmp_flag
config["F77_OPTS"] += " " + self.compiler.openmp_flag
config["SRC_OMP"] = " "
config["SRC_FFT"] = "mkl_dfti.f90 zfftifc_mkl.f90"
cp = which("cp")
cp(
"{}/mkl/include/mkl_dfti.f90".format(spec["mkl"].prefix),
self.build_directory + "/src",
)
# Define targets
self.build_targets.append("elk")
print(self.build_targets)
# Libxc support
if "+libxc" in spec:
config["LIB_libxc"] = " ".join(
@ -190,6 +196,12 @@ def edit(self, spec, prefix):
for key in config:
inc.write("{0} = {1}\n".format(key, config[key]))
def build(self, spec, prefix):
with working_dir(self.build_directory + "/src"):
make(*self.build_targets)
make("-C", "eos")
make("-C", "spacegroup")
def install(self, spec, prefix):
# The Elk Makefile does not provide an install target
mkdir(prefix.bin)