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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 spack.package import *
class SalmonTddft(CMakePackage):
"""SALMON is an open-source computer program for ab-initio
quantum-mechanical calculations of electron dynamics at the nanoscale
that takes place in various situations of light-matter interactions.
It is based on time-dependent density functional theory, solving
time-dependent Kohn-Sham equation in real time and real space
with norm-conserving pseudopotentials."""
homepage = "https://salmon-tddft.jp"
url = "https://salmon-tddft.jp/download/SALMON-v.2.0.0.tar.gz"
version("2.0.0", sha256="c3bb80bc5d338cba21cd8f345acbf2f2d81ef75af069a0a0ddbdc0acf358456c")
version("1.2.1", sha256="a5045149e49abe9dd9edefe00cd1508a1323081bc3d034632176b728effdbaeb")
variant("mpi", default=False, description="Enable MPI")
variant("libxc", default=False, description="Enable libxc")
variant("scalapack", default=False, description="Enable scalapack")
variant("eigenexa", default=False, description="Enable eigenexa")
variant(
"manycore",
default=False,
description="Enable optimization of reduction for many-core processor",
)
variant(
"current_processing",
default=False,
description="Enable preprocessing of the current computation in RT",
)
depends_on("cmake@3.14:", type="build")
depends_on("mpi", type="link", when="+mpi")
depends_on("scalapack", type="link", when="+scalapack")
depends_on("eigenexa", type="link", when="+eigenexa")
depends_on("lapack", type="link")
depends_on("libxc", type="link", when="+libxc")
depends_on("libxc@:4.9", type="link", when="@:1.9.9 +libxc")
conflicts("+scalapack", when="~mpi")
conflicts("+eigenexa", when="@:1.9.9")
conflicts("+eigenexa", when="~scalapack")
conflicts("+manycore", when="@2.0.0:")
conflicts("+current_processing", when="@2.0.0:")
patch("fjmpi.patch", when="@2.0.0: %fj")
patch("v2.0.libxc-5.0.patch", when="@2.0.0 +libxc")
patch("cmakefix.patch", when="+scalapack")
def cmake_args(self):
define_from_variant = self.define_from_variant
spec = self.spec
define = self.define
args = [
define_from_variant("USE_SCALAPACK", "scalapack"),
define_from_variant("USE_EIGENEXA", "eigenexa"),
define_from_variant("USE_MPI", "mpi"),
define_from_variant("USE_LIBXC", "libxc"),
define_from_variant("REDUCE_FOR_MANYCORE", "manycore"),
define_from_variant("CURRENT_PREPROCESSING", "current_processing"),
]
if spec.satisfies("+mpi"):
args.extend(
[
define("CMAKE_C_COMPILER", spec["mpi"].mpicc),
define("CMAKE_Fortran_COMPILER", spec["mpi"].mpifc),
]
)
if spec.satisfies("+scalapack"):
math_libs = spec["scalapack"].libs + spec["lapack"].libs + spec["blas"].libs
if spec.satisfies("@2.0:"):
args.append(define("ScaLAPACK_VENDOR_FLAGS", math_libs.ld_flags))
else:
args.extend(
[
define("BLACS_LINKER_FLAGS", math_libs.ld_flags),
define("BLACS_LIBRARIES", math_libs.libraries),
define("ScaLAPACK_LINKER_FLAGS", math_libs.ld_flags),
define("ScaLAPACK_LIBRARIES", math_libs.libraries),
]
)
if spec.satisfies("^fujitsu-mpi"):
args.append(define("USE_FJMPI", True))
else:
args.append(define("USE_FJMPI", False))
if spec.satisfies("%fj"):
args.append(self.define("CMAKE_Fortran_MODDIR_FLAG", "-M"))
return args
def flag_handler(self, name, flags):
flags = list(flags)
if name == "fflags":
if self.spec.satisfies("%gcc"):
flags.append("-ffree-line-length-none")
return (None, None, flags)
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