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# Copyright 2013-2024 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 PyGpaw(PythonPackage):
"""GPAW is a density-functional theory (DFT) Python code based on the
projector-augmented wave (PAW) method and the atomic simulation environment
(ASE)."""
homepage = "https://wiki.fysik.dtu.dk/gpaw/index.html"
pypi = "gpaw/gpaw-1.3.0.tar.gz"
license("GPL-3.0-only")
version("21.1.0", sha256="96843b68e04bd1c12606036c9f99b0ddfa5e6ee08ce46835e6bb347a6bd560a3")
version("20.10.0", sha256="77c3d3918f5cc118e448f8063af4807d163b31d502067f5cbe31fc756eb3971d")
version("20.1.0", sha256="c84307eb9943852d78d966c0c8856fcefdefa68621139906909908fb641b8421")
version("19.8.1", sha256="79dee367d695d68409c4d69edcbad5c8679137d6715da403f6c2500cb2178c2a")
version("1.3.0", sha256="cf601c69ac496421e36111682bcc1d23da2dba2aabc96be51accf73dea30655c")
variant("mpi", default=True, description="Build with MPI support")
variant("scalapack", default=True, description="Build with ScaLAPACK support")
variant("fftw", default=True, description="Build with FFTW support")
variant("libvdwxc", default=True, description="Build with libvdwxc support")
depends_on("mpi", when="+mpi", type=("build", "link", "run"))
depends_on("python@2.6:", type=("build", "run"), when="@:1.3.0")
depends_on("python@3.5:", type=("build", "run"), when="@19.8.1:")
depends_on("python@3.6:", type=("build", "run"), when="@20.10.0:")
depends_on("py-setuptools", type="build")
depends_on("py-ase@3.13.0:", type=("build", "run"), when="@1.3.0")
depends_on("py-ase@3.18.0:", type=("build", "run"), when="@19.8.1")
depends_on("py-ase@3.19.0:", type=("build", "run"), when="@20.1.0")
depends_on("py-ase@3.20.1:", type=("build", "run"), when="@20.10.0")
depends_on("py-ase@3.21.0:", type=("build", "run"), when="@21.1.0")
depends_on("py-numpy", type=("build", "run"))
depends_on("py-scipy", type=("build", "run"))
depends_on("libxc@3:4.3.4")
depends_on("blas")
depends_on("lapack")
depends_on("fftw+mpi", when="+fftw +mpi")
depends_on("fftw~mpi", when="+fftw ~mpi")
depends_on("scalapack", when="+scalapack")
depends_on("libvdwxc", when="+libvdwxc")
patch("libxc.patch", when="@1.3.0")
def patch(self):
spec = self.spec
# For build notes see https://wiki.fysik.dtu.dk/gpaw/install.html
libxc = spec["libxc"]
blas = spec["blas"]
lapack = spec["lapack"]
python_include = spec["python"].headers.directories[0]
numpy_include = join_path(
spec["py-numpy"].prefix, spec["python"].package.platlib, "numpy", "core", "include"
)
libs = blas.libs + lapack.libs + libxc.libs
include_dirs = [
python_include,
numpy_include,
blas.prefix.include,
lapack.prefix.include,
libxc.prefix.include,
]
if "+mpi" in spec:
libs += spec["mpi"].libs
mpi_include_dirs = repr([spec["mpi"].prefix.include])
mpi_library_dirs = repr(list(spec["mpi"].libs.directories))
include_dirs.append(spec["mpi"].prefix.include)
if "+scalapack" in spec:
libs += spec["scalapack"].libs
include_dirs.append(spec["scalapack"].prefix.include)
scalapack_macros = repr(
[("GPAW_NO_UNDERSCORE_CBLACS", "1"), ("GPAW_NO_UNDERSCORE_CSCALAPACK", "1")]
)
if "+fftw" in spec:
libs += spec["fftw"].libs
include_dirs.append(spec["fftw"].prefix.include)
if "+libvdwxc" in spec:
libs += spec["libvdwxc"].libs
include_dirs.append(spec["libvdwxc"].prefix.include)
lib_dirs = list(libs.directories)
libs = list(libs.names)
rpath_str = ":".join(self.rpath)
if spec.satisfies("@:19.8.1"):
cfgfile = "customize.py"
else:
cfgfile = "siteconfig.py"
with open(cfgfile, "w") as f:
f.write("libraries = {0}\n".format(repr(libs)))
f.write("include_dirs = {0}\n".format(repr(include_dirs)))
f.write("library_dirs = {0}\n".format(repr(lib_dirs)))
f.write("extra_link_args += ['-Wl,-rpath={0}']\n".format(rpath_str))
if "+mpi" in spec:
f.write("define_macros += [('PARALLEL', '1')]\n")
f.write("compiler='{0}'\n".format(spec["mpi"].mpicc))
f.write("mpicompiler = '{0}'\n".format(spec["mpi"].mpicc))
f.write("mpi_include_dirs = {0}\n".format(mpi_include_dirs))
f.write("mpi_library_dirs = {0}\n".format(mpi_library_dirs))
else:
f.write("compiler='{0}'\n".format(self.compiler.cc))
f.write("mpicompiler = None\n")
if "+scalapack" in spec:
f.write("scalapack = True\n")
f.write("define_macros += {0}\n".format(scalapack_macros))
if "+fftw" in spec:
f.write("fftw = True\n")
if "+libvdwxc" in spec:
f.write("libvdwxc = True\n")
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