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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 KimApi(CMakePackage):
"""OpenKIM is an online framework for making molecular simulations
reliable, reproducible, and portable. Computer implementations of
inter-atomic models are archived in OpenKIM, verified for coding
integrity, and tested by computing their predictions for a variety
of material properties. Models conforming to the KIM application
programming interface (API) work seamlessly with major simulation
codes that have adopted the KIM API standard.
This package provides the kim-api library and supporting
utilities. It also provides a small set of example models.
To obtain all models archived at https://openkim.org that are
compatible with the kim-api package, install and activate the
openkim-models package too.
"""
extendable = True
homepage = "https://openkim.org/"
url = "https://s3.openkim.org/kim-api/kim-api-2.2.1.txz"
git = "https://github.com/openkim/kim-api.git"
maintainers("ellio167")
version("develop", branch="devel")
version("2.2.1", sha256="1d5a12928f7e885ebe74759222091e48a7e46f77e98d9147e26638c955efbc8e")
version("2.1.3", sha256="88a5416006c65a2940d82fad49de0885aead05bfa8b59f87d287db5516b9c467")
version("2.1.2", sha256="16c7dd362cf95288b6288e1a76caf8baef652eb2cf8af500a5eb4767ba2fe80c")
version("2.1.1", sha256="25c4e83c6caa83a1c4ad480b430f1926fb44813b64f548fdaedc45e310b5f6b9")
version("2.1.0", sha256="d6b154b31b288ec0a5643db176950ed71f1ca83a146af210a1d5d01cce8ce958")
version("2.0.2", sha256="26e7cf91066692f316b8ba1548ccb7152bf56aad75902bce2338cff53e74e63d")
# The Fujitsu compiler requires the '--linkfortran'
# option to combine C++ and Fortran programs.
patch("fujitsu_add_link_flags.patch", when="%fj")
def patch(self):
# Remove flags not recognized by the NVIDIA compiler
if self.spec.satisfies("%nvhpc"):
filter_file(
"-std=gnu", "", "examples/simulators/simulator-model-example/CMakeLists.txt"
)
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