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# Copyright 2013-2022 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 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/xtp.git"
maintainers = ['junghans']
version('master', branch='master')
version('stable', branch='stable')
version('2022-rc.2', sha256='eefde51470ec1437d0127fb02c2745f33e434deff53cdaee97691c36ce447fb1')
version('2022-rc.1', sha256='d53ca9fde364a97d91bf3bed15223536ffa598b2dec7bccd459accae265391b1')
variant('mkl', default=False, description='Build with MKL support')
variant('new-gmx', default=False, description='Build against gromacs>2019 - no tabulated kernels')
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("libxc")
depends_on("hdf5+cxx~mpi")
depends_on("libint@2.6.0:")
depends_on("libecpint")
depends_on("py-h5py")
depends_on("py-lxml")
depends_on("gromacs~mpi@5.1:")
depends_on("gromacs~mpi@5.1:2019", when="~new-gmx")
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',
'-DBUILD_XTP=ON',
'-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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