9a0884bfed
* Updated for RMG version 5.0.1 * Update var/spack/repos/builtin/packages/rmgdft/package.py Co-authored-by: Tamara Dahlgren <35777542+tldahlgren@users.noreply.github.com>
107 lines
3.7 KiB
Python
107 lines
3.7 KiB
Python
# Copyright 2013-2023 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 Rmgdft(CMakePackage):
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"""RMGDFT is a high performance real-space density functional code
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designed for large scale electronic structure calculations."""
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homepage = "http://www.rmgdft.org/"
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git = "https://github.com/RMGDFT/rmgdft.git"
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maintainers = ["elbriggs"]
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tags = ["ecp", "ecp-apps"]
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version("master", branch="master")
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version("5.0.1", tag="v5.0.1")
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version("4.3.1", tag="v4.3.1")
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version("4.3.0", tag="v4.3.0")
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version("4.2.2", tag="v4.2.2")
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version("4.2.1", tag="v4.2.1")
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variant(
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"build_type",
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default="Release",
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description="The build type to build",
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values=("Debug", "Release", "RelWithDebInfo"),
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)
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variant("qmcpack", default=True, description="Build with qmcpack interface.")
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variant("local_orbitals", default=True, description="Build O(N) variant.")
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# Normally we want this but some compilers (e.g. IBM) are
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# very slow when this is on so provide the option to disable
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variant(
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"internal_pp",
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default=True,
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description="Include built-in pseudopotentials. Normally "
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"enabled but some compilers are slow when "
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"this is on so provide a disable option.",
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)
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# RMGDFT 4.0.0 or later requires compiler support for C++14
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compiler_warning14 = "RMGDFT 4.0.0 or later requires a compiler with support for C++14"
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conflicts("%gcc@:4", when="@3.6.0:", msg=compiler_warning14)
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conflicts("%intel@:17", when="@3.6.0:", msg=compiler_warning14)
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conflicts("%pgi@:17", when="@3.6.0:", msg=compiler_warning14)
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conflicts("%llvm@:3.4", when="@3.6.0:", msg=compiler_warning14)
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# RMGDFT 5.0.0 requires C++17 and increase the minimum gcc to 8
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compiler_warning17 = "RMGDFT 5.0.0 or later requires a compiler with support for C++17"
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conflicts("%gcc@:7", when="@5.0.0:", msg=compiler_warning17)
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depends_on("cmake", type="build")
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depends_on("boost+filesystem+iostreams+thread+program_options+system", type="build")
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depends_on("boost@1.61.0:1.71.0")
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depends_on("fftw-api@3")
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depends_on("mpi")
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depends_on("hdf5")
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# RMG is a hybrid MPI/threads code and performance is
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# highly dependent on the threading model of the blas
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# libraries. Openblas-openmp is known to work well
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# so if spack yields a non-performant build you can
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# try to adjust your system config to use it.
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depends_on("blas")
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conflicts("^atlas", msg="The atlas threading model is incompatible with RMG")
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@property
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def build_targets(self):
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spec = self.spec
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targets = ["rmg-cpu"]
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if "+local_orbitals" in spec:
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targets.append("rmg-on-cpu")
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return targets
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def cmake_args(self):
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spec = self.spec
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args = []
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if "+qmcpack" in spec:
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args.append("-DQMCPACK=1")
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else:
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args.append("-DQMCPACK=0")
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if "+internal_pp" in spec:
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args.append("-DUSE_INTERNAL_PSEUDOPOTENTIALS=1")
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else:
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args.append("-DUSE_INTERNAL_PSEUDOPOTENTIALS=0")
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return args
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def install(self, spec, prefix):
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# create top-level directories
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mkdirp(prefix.bin)
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mkdirp(prefix.share.tests.RMG)
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with working_dir(self.build_directory):
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install("rmg-cpu", prefix.bin)
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if "+local_orbitals" in spec:
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install("rmg-on-cpu", prefix.bin)
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# install tests
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with working_dir(self.build_directory):
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install_tree("tests/RMG", prefix.share.tests.RMG)
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