# 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)
from spack.package import *
class Exciting(MakefilePackage):
"""
exciting is a full-potential all-electron density-functional-theory package
implementing the families of linearized augmented planewave methods. It can
be applied to all kinds of materials, irrespective of the atomic species in
volved, and also allows for exploring the physics of core electrons. A
particular focus are excited states within many-body perturbation theory.
"""
homepage = "https://exciting-code.org/"
url = "https://exciting.wdfiles.com/local--files/nitrogen-14/exciting.nitrogen-14.tar.gz"
git = "https://github.com/exciting/exciting.git"
license("LGPL-2.1-or-later")
version("oxygen", branch="oxygen_release", preferred=True)
version("14", sha256="a7feaffdc23881d6c0737d2f79f94d9bf073e85ea358a57196d7f7618a0a3eff")
# as-of-yet unpublished fix to version 14
patch("dfgather.patch", when="@14", working_dir="src/src_xs", level=0)
# Patch to add aarch64 in config.guess
patch("for_aarch64.patch", when="target=aarch64:")
variant("mpi", default=False, description="Use MPI")
variant("mkl", default=False, description="Use MKL")
variant("omp", default=True, description="Use OpenMP")
variant("scalapack", default=False, description="Use ScaLAPACK")
depends_on("blas")
depends_on("lapack")
depends_on("fftw", when="~mkl")
depends_on("mkl", when="+mkl")
depends_on("mpi", when="+mpi")
depends_on("scalapack", when="+scalapack")
# conflicts('%gcc@10:', msg='exciting cannot be built with GCC 10')
requires("%intel", when="^mkl", msg="Intel MKL only works with the Intel compiler")
requires("%intel", when="^intel-mkl", msg="Intel MKL only works with the Intel compiler")
requires("%intel", when="^intel-mpi", msg="Intel MPI only works with the Intel compiler")
def patch(self):
"""Fix bad logic in m_makespectrum.f90 for the Oxygen release"""
if self.spec.satisfies("@oxygen"):
filter_file(
" ".join(
["if ((.not. input%xs%BSE%coupling) .and.", "input%xs%BSE%chibar0) then"]
),
" ".join(
[
"if ((.not. input%xs%BSE%coupling)",
".and. (.not. input%xs%BSE%chibar0)) then",
]
),
"src/src_xs/m_makespectrum.f90",
string=True,
)
def edit(self, spec, prefix):
opts = {}
opts["FCCPP"] = "cpp"
opts["F90_OPTS"] = "-O3"
opts["F77_OPTS"] = "-O3"
opts["CPP_ON_OPTS"] = "-cpp -DXS -DISO -DLIBXC"
opts["LIB_ARP"] = "libarpack.a"
opts["F90"] = spack_fc
opts["F77"] = spack_f77
if "+omp" in spec:
opts["SMPF90_OPTS"] = self.compiler.openmp_flag + " -DUSEOMP"
opts["SMPF77_OPTS"] = self.compiler.openmp_flag + " -DUSEOMP"
else:
opts["BUILDSMP"] = "false"
if "%intel" in spec:
opts["F90_OPTS"] += " -cpp -ip -unroll -scalar_rep "
opts["CPP_ON_OPTS"] += " -DIFORT -DFFTW"
if "%gcc" in spec:
opts["F90_OPTS"] += " -march=native -ffree-line-length-0"
if "%gcc@10:" in spec:
# The INSTALL file says this will fix the GCC@10 issues
opts["F90_OPTS"] += " -fallow-argument-mismatch"
opts["F77_OPTS"] += " -fallow-argument-mismatch"
filter_file(
"FCFLAGS = @FCFLAGS@",
" ".join(["FCFLAGS = @FCFLAGS@", "-cpp", self.compiler.openmp_flag]),
"src/libXC/src/Makefile.in",
)
if "+mkl" in spec:
opts["LIB_LPK"] = "-mkl=parallel"
opts["INC_MKL"] = spec["mkl"].headers.include_flags
opts["LIB_MKL"] = spec["mkl"].libs.ld_flags
opts["F90_OPTS"] += spec["mkl"].headers.include_flags
else:
opts["LIB_LPK"] = " ".join(
[
spec["lapack"].libs.ld_flags,
spec["blas"].libs.ld_flags,
self.compiler.openmp_flag,
]
)
if "+omp" in spec:
opts["BUILDSMP"] = "true"
if "+mpi" in spec:
opts["BUILDMPI"] = "true"
opts["MPIF90"] = spec["mpi"].mpifc
opts["MPIF90_CPP_OPTS"] = "-DMPI -DMPIRHO -DMPISEC"
opts["MPIF90_OPTS"] = " ".join(["$(F90_OPTS)", "$(CPP_ON_OPTS) " "$(MPIF90_CPP_OPTS)"])
opts["MPIF90MT"] = "$(MPIF90)"
if "+omp" in spec:
opts["BUILDMPISMP"] = "true"
opts["SMPF90_OPTS"] = self.compiler.openmp_flag + " -DUSEOMP"
opts["SMPF77_OPTS"] = opts["SMPF90_OPTS"]
opts["SMP_LIBS"] = ""
else:
opts["BUILDMPI"] = "false"
if "+scalapack" in spec:
opts["LIB_SCLPK"] = spec["scalapack"].libs.ld_flags
opts["CPP_SCLPK"] = " -DSCAL "
opts["MPI_LIBS"] = "$(LIB_SCLPK)"
opts["MPIF90_CPP_OPTS"] += " $(CPP_SCLPK) "
opts["USE_SYS_LAPACK"] = "true"
opts["LIB_FFT"] = "fftlib.a"
opts["LIB_BZINT"] = "libbzint.a"
opts["LIBS"] = "$(LIB_ARP) $(LIB_LPK) $(LIB_FFT) $(LIB_BZINT)"
if "+mpi" not in spec or "+omp" not in spec:
opts["BUILDMPISMP"] = "false"
# Write the build/make.inc file
with open("build/make.inc", "a") as inc:
for key in opts:
inc.write("{0} = {1}\n".format(key, opts[key]))
def install(self, spec, prefix):
install_tree("bin", prefix.bin)
install_tree("species", prefix.species)
install_tree("tools", prefix.tools)
def setup_run_environment(self, env):
env.set("WNHOME", self.prefix)
env.set("EXCITINGROOT", self.prefix)
env.set("EXCITINGBIN", self.prefix.bin)
env.set("EXCITINGTOOLS", self.prefix.tools)
env.set("EXCITINGSTM", self.prefix.tools.stm)
env.set("EXCITINGVISUAL", self.prefix.xml.visualizationtemplates)
env.set("EXCITINGCONVERT", self.prefix.xml.inputfileconverter)
env.set("TIMEFORMAT", " Elapsed time = %0lR")
env.set("WRITEMINMAX", "1")
env.set("USE_SYS_LAPACK", "true")
env.append_path("PYTHONPATH", self.prefix.tools.stm)
env.append_path("PATH", self.prefix.tools)
env.append_path("PATH", self.prefix)
env.append_path("PATH", self.prefix.tools.stm)
