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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 *
from spack.pkg.builtin.boost import Boost
class N2p2(MakefilePackage):
"""N2p2 (The neural network potential package) provides ready-to-use
software for high-dimensional neural network potentials
in computational physics and chemistry."""
homepage = "https://github.com/CompPhysVienna/n2p2"
url = "https://github.com/CompPhysVienna/n2p2/archive/v2.1.0.tar.gz"
license("GPL-3.0-only")
version("2.2.0", sha256="4acaa255632a7b9811d7530fd52ac7dd0bb3a8e3a3cf8512beadd29b62c1bfef")
version("2.1.4", sha256="f1672c09af4ed16a7f396606977e4675a0fee98f04bfd9574907fba4b83a14ef")
version("2.1.1", sha256="90fbc0756132984d0d7e6d92d2f53358c120e75f148910d90c027158163251b9")
version("2.1.0", sha256="283c00e9a5b964f4c84a70c5f1cef7167e9b881080b50a221da08799e5ede400")
variant("doc", default=False, description="build documentation with Doxygen")
variant("shared", default=False, description="build shared libraries")
patch("interface-makefile.patch", when="@2.1.0")
patch("interface-makefile211.patch", when="@2.1.1:")
patch("libnnp-makefile.patch", when="@:2.1.1")
patch("libnnp-makefile212.patch", when="@2.1.2:2.1.4")
patch("nnp_test.h.patch")
depends_on("mpi")
depends_on("blas")
depends_on("gsl", type=("build", "run", "link"))
depends_on("eigen", type=("build", "run", "link"))
depends_on("doxygen", type="build", when="+doc")
depends_on("texlive", type="build", when="+doc")
depends_on("py-cython", type=("build", "run"))
depends_on("py-breathe", type="build", when="+doc")
depends_on("py-sphinx", type="build", when="+doc")
depends_on("py-sphinx-rtd-theme", type="build", when="+doc")
# TODO: replace this with an explicit list of components of Boost,
# for instance depends_on('boost +filesystem')
# See https://github.com/spack/spack/pull/22303 for reference
depends_on(Boost.with_default_variants, type="link")
depends_on("lcov", type=("build", "run"))
depends_on("py-pytest", type=("build", "run"))
depends_on("py-pytest-cov", type="run")
depends_on("py-coverage@4.5.4", type="run")
depends_on("py-packaging", type="run")
depends_on("python", type=("build", "run"))
test_requires_compiler = True
def edit(self, spec, prefix):
makefile = FileFilter(join_path("src", "makefile"))
makefile.filter("MODE=.*", "MODE={0}".format("shared" if "+shared" in spec else "static"))
makefile = FileFilter(join_path("src", "makefile.gnu"))
blas_libs = self.spec["blas"].libs
makefile.filter("PROJECT_CC=.*", "PROJECT_CC={0}".format(spack_cxx))
makefile.filter("PROJECT_MPICC=.*", "PROJECT_MPICC={0}".format(self.spec["mpi"].mpicxx))
makefile.filter("PROJECT_CFLAGS=.*", "PROJECT_CFLAGS={0}".format(self.compiler.cxx11_flag))
makefile.filter(
"PROJECT_LDFLAGS_BLAS.*",
"PROJECT_LDFLAGS_BLAS={0} -lgsl -lgslcblas".format(blas_libs.ld_flags),
)
def build(self, spec, prefix):
with working_dir("src"):
make()
make("lammps-nnp")
make("pynnp")
if "+doc" in self.spec:
make("doc")
def install(self, spec, prefix):
install_tree("bin", prefix.bin)
if "+doc" in self.spec:
install_tree("doc", prefix.doc)
install_tree("examples", prefix.examples)
install_tree("include", prefix.include)
install_tree("lib", prefix.lib)
install_tree("tools", prefix.tools)
@run_after("install")
def setup_build_tests(self):
"""Copy the build test files after the package is installed to an
install test subdirectory for use during `spack test run`."""
self.cache_extra_test_sources(".")
def test(self):
with working_dir(join_path(self.install_test_root, "test"), create=False):
make("clean")
with working_dir(join_path(self.install_test_root, "src"), create=False):
make("clean")
make(
"MODE=test",
"PROJECT_GSL={0}".format(self.spec["gsl"].prefix.include),
"PROJECT_EIGEN={0}".format(self.spec["eigen"].prefix.include.eigen3),
)
make(
"MODE=test",
"lammps-nnp",
"PROJECT_GSL={0}".format(self.spec["gsl"].prefix.include),
"PROJECT_EIGEN={0}".format(self.spec["eigen"].prefix.include.eigen3),
)
make("pynnp", "MODE=test")
with working_dir(join_path(self.install_test_root, "test"), create=False):
if self.spec.satisfies("%fj"):
f = FileFilter(join_path("cpp", "nnp_test.h"))
f.filter(
"(example.co",
'("{0} -n 1 " + example.co'.format(self.spec["mpi"].prefix.bin.mpirun),
string=True,
)
f = FileFilter(join_path("cpp", "makefile"))
f.filter("log_level=.*", "log_level=$(LOG_LEVEL) 2>&1 | tee -a ../output_cpp.txt")
f = FileFilter(join_path("python", "makefile"))
f.filter("term\\s-v.*", "term -v | tee -a ../output_python.txt")
make("cpp", parallel=False)
make("python", parallel=False)
test_dir = self.test_suite.current_test_data_dir
expected_file = join_path(test_dir, "expected-result-{0}.txt".format(self.version))
check_n2p2 = Executable(join_path(test_dir, "result-check.sh"))
check_n2p2("./output_cpp.txt", "./output_python.txt", expected_file)
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