77 lines
2.6 KiB
Python
77 lines
2.6 KiB
Python
# Copyright 2013-2024 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.package 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/votca.git"
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maintainers("junghans")
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version("master", branch="master")
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version("2024", sha256="7f342e857f4a6ba6d25937f63830afa3c32cbd906255c8d78aa6c500cfd418c8")
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version("2023", sha256="6150a38c77379d05592a56ae4392a00c4636d02198bb06108a3dc739a45115f8")
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version("2022.1", sha256="358119b2645fe60f88ca621aed508c49fb61f88d29d3e3fa24b5b831ed4a66ec")
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version("2022", sha256="7991137098ff4511f4ca2c6f1b6c45f53d92d9f84e5c0d0e32fbc31768f73a83")
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variant("mkl", default=False, description="Build with MKL support")
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variant(
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"new-gmx", default=False, description="Build against gromacs>2019 - no tabulated kernels"
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)
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variant("xtp", default=True, description="Build xtp parts of votca")
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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+filesystem+system+regex+timer")
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depends_on("boost@1.71:")
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depends_on("boost@1.71:1.84", when="@=2024")
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depends_on("boost@1.71:1.82", when="@:2023")
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depends_on("mkl", when="+mkl")
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depends_on("hdf5+cxx~mpi")
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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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with when("+xtp"):
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depends_on("libxc")
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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("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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self.define_from_variant("BUILD_XTP", "xtp"),
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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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