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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)
from os import getenv
from subprocess import PIPE, run
from spack.package import *
class Molgw(MakefilePackage):
"""MOLGW is a quantum chemistry code that implements the many-body perturbation theory (MBPT)
to describe the excited electronic states in finite systems (atoms, molecules, clusters).
MOLGW implements the GW approximation for the self-energy (ionization and affinity)
and the Bethe-Salpeter equation for the optical excitations.
MOLGW also applies the real-time time-dependent density-functional theory (RT-TDDFT).
MOLGW employs standard Gaussian basis set.
"""
homepage = "https://github.com/bruneval/molgw"
url = "https://github.com/bruneval/molgw/archive/v3.2.tar.gz"
git = "https://github.com/bruneval/molgw.git"
maintainers("bruneval")
license("GPL-3.0-only")
version("3.2", sha256="a3f9a99db52d95ce03bc3636b5999e6d92b503ec2f4afca33d030480c3e10242")
variant("openmp", default=False, description="Build with OpenMP support")
variant("scalapack", default=False, description="Build with ScaLAPACK support")
depends_on("blas")
depends_on("lapack")
depends_on("libxc@5:")
depends_on("libcint+pypzpx+coulomb_erf")
depends_on("scalapack", when="+scalapack")
depends_on("mpi", when="+scalapack")
# enforce scalapack-capable mkl when asking +scalapack (and using intel-oneapi-mkl)
depends_on("intel-oneapi-mkl+cluster", when="+scalapack ^intel-oneapi-mkl")
# enforce threaded mkl when asking +openmp (and using intel-oneapi-mkl)
depends_on("intel-oneapi-mkl threads=openmp", when="+openmp ^intel-oneapi-mkl")
# enforce threaded openblas when asking +openmp (and using openblas)
depends_on("openblas threads=openmp", when="+openmp ^openblas")
def _get_mkl_ld_flags(self, spec):
mklroot = str(getenv("MKLROOT"))
command = [mklroot + "/bin/intel64/mkl_link_tool", "-libs", "--quiet"]
if "+openmp" not in spec:
command.extend(["--parallel=no"])
else:
command.extend(["--parallel=yes"])
if "%intel" in spec or "%oneapi" in spec:
command.extend(["-c", "intel_f"])
if "+openmp" in spec:
command.extend(["-o", "iomp5"])
elif "%gcc" in spec:
command.extend(["-c", "gnu_f"])
if "+openmp" in spec:
command.extend(["-o", "gomp"])
if "+scalapack" in spec:
command.extend(["--cluster_library=scalapack"])
if "openmpi" in spec:
command.extend(["-m", "openmpi"])
elif "mpich" in spec:
command.extend(["-m", "mpich2"])
elif "intelmpi" in spec:
command.extend(["-m", "intelmpi"])
result = run(command, stdout=PIPE)
return result.stdout.decode(encoding="utf-8").strip()
def edit(self, spec, prefix):
flags = {}
flags["PREFIX"] = prefix
# Set LAPACK and SCALAPACK
if spec["lapack"].name not in INTEL_MATH_LIBRARIES:
flags["LAPACK"] = self._get_mkl_ld_flags(spec)
else:
flags["LAPACK"] = spec["lapack"].libs.ld_flags + " " + spec["blas"].libs.ld_flags
if "+scalapack" in spec:
flags["SCALAPACK"] = spec["scalapack"].libs.ld_flags
# Set FC
if "+scalapack" in spec:
flags["FC"] = "{0}".format(spec["mpi"].mpifc)
else:
flags["FC"] = self.compiler.fc_names[0]
# Set FCFLAGS
if self.compiler.flags.get("fflags") is not None:
flags["FCFLAGS"] = " ".join(self.compiler.flags.get("fflags")) + " "
if "+openmp" in spec:
flags["FCFLAGS"] = flags.get("FCFLAGS", "") + " {0} ".format(self.compiler.openmp_flag)
if "%intel" in spec or "%oneapi" in spec:
flags["FCFLAGS"] = flags.get("FCFLAGS", "") + " -fpp "
else:
flags["FCFLAGS"] = flags.get("FCFLAGS", "") + " -cpp "
# Set CPPFLAGS
if "+scalapack" in spec:
flags["CPPFLAGS"] = flags.get("CPPFLAGS", "") + " -DHAVE_SCALAPACK -DHAVE_MPI "
if spec["lapack"].name in INTEL_MATH_LIBRARIES:
flags["CPPFLAGS"] = flags.get("CPPFLAGS", "") + " -DHAVE_MKL "
# Write configuration file
with open("my_machine.arch", "w") as f:
for k, v in flags.items():
f.write(k + "=" + v + "\n")
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