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# Copyright 2013-2023 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
import os
from spack.package import *
class Siesta(MakefilePackage):
"""SIESTA performs electronic structure calculations and ab initio molecular
dynamics simulations of molecules and solids.
"""
homepage = "https://departments.icmab.es/leem/siesta/"
license("GPL-3.0-or-later")
version("4.0.2", sha256="bafbda19358f0c1dd39bb1253c92ee548791a1c0f648977051d2657216874f7e")
version(
"4.0.1",
sha256="bfb9e4335ae1d1639a749ce7e679e739fdead5ee5766b5356ea1d259a6b1e6d1",
url="https://launchpad.net/siesta/4.0/4.0.1/+download/siesta-4.0.1.tar.gz",
)
version(
"3.2-pl-5",
sha256="e438bb007608e54c650e14de7fa0b5c72562abb09cbd92dcfb5275becd929a23",
url="http://departments.icmab.es/leem/siesta/CodeAccess/Code/siesta-3.2-pl-5.tgz",
)
patch("configure.patch", when="@:4.0")
depends_on("mpi")
depends_on("blas")
depends_on("lapack")
depends_on("scalapack")
depends_on("netcdf-c")
depends_on("netcdf-fortran")
def flag_handler(self, name, flags):
if "%gcc@10:" in self.spec and name == "fflags":
flags.append("-fallow-argument-mismatch")
return flags, None, None
def edit(self, spec, prefix):
sh = which("sh")
configure_args = [
"--enable-mpi",
"--with-blas=%s" % spec["blas"].libs,
"--with-lapack=%s" % spec["lapack"].libs,
# need to include BLAS below because Intel MKL's
# BLACS depends on BLAS, otherwise the compiler
# test fails
"--with-blacs=%s" % (spec["scalapack"].libs + spec["blas"].libs),
"--with-scalapack=%s" % spec["scalapack"].libs,
"--with-netcdf=%s" % (spec["netcdf-fortran"].libs + spec["netcdf-c"].libs),
# need to specify MPIFC explicitly below, otherwise
# Intel's mpiifort is not found
"MPIFC=%s" % spec["mpi"].mpifc,
]
if self.spec.satisfies("%gcc"):
configure_args.append("FCFLAGS=-ffree-line-length-0")
for d in ["Obj", "Obj_trans"]:
with working_dir(d, create=True):
sh("../Src/configure", *configure_args)
if spec.satisfies("@:4.0%intel"):
with open("arch.make", "a") as f:
f.write("\natom.o: atom.F\n")
f.write("\t$(FC) -c $(FFLAGS) -O1")
f.write("$(INCFLAGS) $(FPPFLAGS) $<")
sh("../Src/obj_setup.sh")
def build(self, spec, prefix):
with working_dir("Obj"):
make(parallel=False)
with working_dir("Obj_trans"):
make("transiesta", parallel=False)
with working_dir("Util"):
sh = which("sh")
sh("build_all.sh")
def install(self, spec, prefix):
mkdir(prefix.bin)
with working_dir("Obj"):
install("siesta", prefix.bin)
with working_dir("Obj_trans"):
install("transiesta", prefix.bin)
for root, _, files in os.walk("Util"):
for fname in files:
fname = join_path(root, fname)
if os.access(fname, os.X_OK):
install(fname, prefix.bin)
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