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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 Votca(CMakePackage):
"""VOTCA is a software package which focuses on the analysis of molecular
dynamics data, the development of systematic coarse-graining techniques
as well as methods used for simulating microscopic charge (and exciton)
transport in disordered semiconductors.
"""
homepage = "https://www.votca.org"
url = "https://github.com/votca/votca/tarball/v2022-rc.1"
git = "https://github.com/votca/votca.git"
maintainers("junghans")
version("master", branch="master")
version("2023", sha256="6150a38c77379d05592a56ae4392a00c4636d02198bb06108a3dc739a45115f8")
version("2022.1", sha256="358119b2645fe60f88ca621aed508c49fb61f88d29d3e3fa24b5b831ed4a66ec")
version("2022", sha256="7991137098ff4511f4ca2c6f1b6c45f53d92d9f84e5c0d0e32fbc31768f73a83")
variant("mkl", default=False, description="Build with MKL support")
variant(
"new-gmx", default=False, description="Build against gromacs>2019 - no tabulated kernels"
)
variant("xtp", default=True, description="Build xtp parts of votca")
conflicts("votca-tools")
conflicts("votca-csg")
conflicts("votca-xtp")
depends_on("cmake@3.13:", type="build")
depends_on("expat")
depends_on("fftw-api@3")
depends_on("eigen@3.3:")
depends_on("boost")
depends_on("mkl", when="+mkl")
depends_on("hdf5+cxx~mpi")
depends_on("gromacs~mpi@5.1:")
depends_on("gromacs~mpi@5.1:2019", when="~new-gmx")
with when("+xtp"):
depends_on("libxc")
depends_on("libint@2.6.0:")
depends_on("libecpint")
depends_on("py-h5py")
depends_on("py-lxml")
depends_on("lammps", type="test")
depends_on("py-espresso", type="test")
depends_on("py-pytest", type="test")
def cmake_args(self):
args = [
"-DINSTALL_RC_FILES=OFF",
self.define_from_variant("BUILD_XTP", "xtp"),
"-DBUILD_CSGAPPS=ON",
]
if "~mkl" in self.spec:
args.append("-DCMAKE_DISABLE_FIND_PACKAGE_MKL=ON")
if self.run_tests:
args.append("-DENABLE_TESTING=ON")
args.append("-DENABLE_REGRESSION_TESTING=ON")
return args
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