eee0f2b9d5
* votca-*: merge packages into one * Update package.py * votca-*: make old version as deprecated * votca-*: mark stable deprecated as well
65 lines
2.2 KiB
Python
65 lines
2.2 KiB
Python
# Copyright 2013-2021 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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from spack import *
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class Votca(CMakePackage):
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"""VOTCA is a software package which focuses on the analysis of molecular
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dynamics data, the development of systematic coarse-graining techniques
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as well as methods used for simulating microscopic charge (and exciton)
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transport in disordered semiconductors.
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"""
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homepage = "https://www.votca.org"
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url = "https://github.com/votca/votca/tarball/v2022-rc.1"
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git = "https://github.com/votca/xtp.git"
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maintainers = ['junghans']
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version('master', branch='master')
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version('stable', branch='stable')
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version('2022-rc.2', sha256='eefde51470ec1437d0127fb02c2745f33e434deff53cdaee97691c36ce447fb1')
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version('2022-rc.1', sha256='d53ca9fde364a97d91bf3bed15223536ffa598b2dec7bccd459accae265391b1')
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variant('mkl', default=False, description='Build with MKL support')
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variant('new-gmx', default=False, description='Build against gromacs>2019 - no tabulated kernels')
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conflicts('votca-tools')
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conflicts('votca-csg')
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conflicts('votca-xtp')
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depends_on("cmake@3.13:", type='build')
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depends_on("expat")
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depends_on("fftw-api@3")
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depends_on("eigen@3.3:")
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depends_on("boost")
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depends_on('mkl', when='+mkl')
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depends_on("libxc")
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depends_on("hdf5+cxx~mpi")
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depends_on("libint@2.6.0:")
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depends_on("libecpint")
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depends_on("py-h5py")
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depends_on("py-lxml")
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depends_on("gromacs~mpi@5.1:")
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depends_on("gromacs~mpi@5.1:2019", when="~new-gmx")
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depends_on('lammps', type='test')
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depends_on('py-espresso', type='test')
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depends_on('py-pytest', type='test')
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def cmake_args(self):
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args = [
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'-DINSTALL_RC_FILES=OFF',
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'-DBUILD_XTP=ON',
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'-DBUILD_CSGAPPS=ON',
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]
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if '~mkl' in self.spec:
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args.append('-DCMAKE_DISABLE_FIND_PACKAGE_MKL=ON')
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if self.run_tests:
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args.append('-DENABLE_TESTING=ON')
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args.append('-DENABLE_REGRESSION_TESTING=ON')
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return args
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