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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 inspect
import os.path
from spack.package import *
class Wannier90(MakefilePackage):
"""Wannier90 calculates maximally-localised Wannier functions (MLWFs).
Wannier90 is released under the GNU General Public License.
"""
homepage = "http://wannier.org"
url = "https://github.com/wannier-developers/wannier90/archive/v3.1.0.tar.gz"
git = "https://github.com/wannier-developers/wannier90.git"
license("GPL-2.0-or-later")
version("develop", branch="develop")
version("3.1.0", sha256="40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254")
version("3.0.0", sha256="f196e441dcd7b67159a1d09d2d7de2893b011a9f03aab6b30c4703ecbf20fe5b")
version("2.1.0", sha256="ee90108d4bc4aa6a1cf16d72abebcb3087cf6c1007d22dda269eb7e7076bddca")
version("2.0.1", sha256="05ea7cd421a219ce19d379ad6ae3d9b1a84be4ffb367506ffdfab1e729309e94")
depends_on("mpi")
depends_on("lapack")
depends_on("blas")
parallel = False
variant("shared", default=True, description="Builds a shared version of the library")
@property
def build_targets(self):
targets = []
if "@:2" in self.spec:
targets = ["lib", "wannier", "post", "w90chk2chk", "w90vdw", "w90pov"]
if "@3:" in self.spec:
targets = ["wannier", "post", "lib", "w90chk2chk", "w90vdw"]
if "+shared" in self.spec:
targets.append("dynlib")
return targets
def url_for_version(self, version):
if version > Version("2"):
url = "https://github.com/wannier-developers/wannier90/archive/v{0}.tar.gz"
else:
url = "http://wannier.org/code/wannier90-{0}.tar.gz"
return url.format(version)
@property
def makefile_name(self):
# Version 2.0.1 uses make.sys,
# other verions use make.inc
if self.spec.satisfies("@2.0.1"):
filename = "make.sys"
else:
filename = "make.inc"
abspath = join_path(self.stage.source_path, filename)
return abspath
def edit(self, spec, prefix):
lapack = self.spec["lapack"].libs
blas = self.spec["blas"].libs
mpi = self.spec["mpi"].libs
substitutions = {
"@F90": spack_fc,
"@MPIF90": self.spec["mpi"].mpifc,
"@LIBS": (lapack + blas + mpi).joined(),
}
template = join_path(os.path.dirname(inspect.getmodule(self).__file__), "make.sys")
copy(template, self.makefile_name)
for key, value in substitutions.items():
filter_file(key, value, self.makefile_name)
if self.spec.satisfies("%gcc@10:"):
fflags = ["-fallow-argument-mismatch"]
filter_file(r"(^FCOPTS=.*)", r"\1 {0}".format(" ".join(fflags)), self.makefile_name)
if "@:2 +shared" in self.spec:
# this is to build a .shared wannier90 library
filter_file(
"LIBRARY = ../../libwannier.a",
"LIBRARY = ../../libwannier." + dso_suffix,
join_path(self.stage.source_path, "src/Makefile.2"),
)
filter_file(
"parameters.o kmesh.o io.o comms.o "
"utility.o get_oper.o constants.o "
"postw90_common.o wan_ham.o spin.o "
"dos.o berry.o kpath.o kslice.o "
"boltzwann.o geninterp.o",
"comms.o get_oper.o postw90_common.o "
"wan_ham.o spin.o dos.o berry.o "
"kpath.o kslice.o boltzwann.o geninterp.o",
join_path(self.stage.source_path, "src/Makefile.2"),
)
filter_file(
"../../wannier90.x: .*",
"../../wannier90.x: $(OBJS) " "../wannier_prog.F90 $(LIBRARY)",
join_path(self.stage.source_path, "src/Makefile.2"),
)
filter_file(
"../../postw90.x: $(OBJS_POST) " "$(POSTDIR)postw90.F90",
"../../postw90.x: $(OBJS_POST) " "$(POSTDIR)postw90.F90 $(LIBRARY)",
join_path(self.stage.source_path, "src/Makefile.2"),
string=True,
)
filter_file(
"$(COMPILER) ../wannier_prog.F90 "
"$(LDOPTS) $(OBJS) $(LIBS) "
"-o ../../wannier90.x",
"$(COMPILER) -I../obj ../wannier_prog.F90 "
"$(LDOPTS) -L../.. -lwannier "
"-o ../../wannier90.x",
join_path(self.stage.source_path, "src/Makefile.2"),
string=True,
)
filter_file(
"$(COMPILER) $(POSTDIR)postw90.F90 "
"$(POSTOPTS) $(LDOPTS) "
"$(OBJS_POST) "
"$(LIBS) -o ../../postw90.x",
"$(COMPILER) -I../obj $(POSTDIR)postw90.F90 "
"$(POSTOPTS) $(LDOPTS) $(OBJS_POST) "
"-L../.. -lwannier $(LIBS) -o ../../postw90.x",
join_path(self.stage.source_path, "src/Makefile.2"),
string=True,
)
filter_file(
"$(AR) $(ARFLAGS) " "$(LIBRARY) $(OBJS2) $(OBJS)",
"$(MPIF90) $(FCOPTS) -shared -o " "$(LIBRARY) $(OBJS2) $(OBJS) $(LIBS)",
join_path(self.stage.source_path, "src/Makefile.2"),
string=True,
)
def setup_build_environment(self, env):
env.set("MPIFC", self.prefix.bin.mpifc)
def install(self, spec, prefix):
mkdirp(self.prefix.bin)
mkdirp(self.prefix.lib)
if "+shared" in spec:
mkdirp(self.prefix.modules)
install(
join_path(self.stage.source_path, "wannier90.x"),
join_path(self.prefix.bin, "wannier90.x"),
)
install(
join_path(self.stage.source_path, "postw90.x"), join_path(self.prefix.bin, "postw90.x")
)
inst = []
if "+shared" in spec:
inst.append("libwannier." + dso_suffix)
# version 3 or 2 without the shared variant
# also has a .a version of the library
if "@3:" in spec or "~shared" in spec:
inst.append("libwannier.a")
for file in inst:
install(join_path(self.stage.source_path, file), join_path(self.prefix.lib, file))
install(
join_path(self.stage.source_path, "w90chk2chk.x"),
join_path(self.prefix.bin, "w90chk2chk.x"),
)
install(
join_path(self.stage.source_path, "utility", "w90vdw", "w90vdw.x"),
join_path(self.prefix.bin, "w90vdw.x"),
)
if spec.satisfies("@:2"):
install(
join_path(self.stage.source_path, "utility", "w90pov", "w90pov"),
join_path(self.prefix.bin, "w90pov"),
)
install_tree(
join_path(self.stage.source_path, "pseudo"), join_path(self.prefix.bin, "pseudo")
)
for file in find(join_path(self.stage.source_path, "src/obj"), "*.mod"):
install(file, self.prefix.modules)
@property
def libs(self):
return find_libraries("libwannier", self.prefix, shared=True, recursive=True)
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