f1ec4859c8
* unmaintained packages: add new versions * Fix parallel and numactl * Revert numactl changes * rollback lua-sol2 version * Update alluxio version format
60 lines
2.2 KiB
Python
60 lines
2.2 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 Atompaw(AutotoolsPackage):
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"""A Projector Augmented Wave (PAW) code for generating
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atom-centered functions.
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Official website: http://pwpaw.wfu.edu
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User's guide: ~/doc/atompaw-usersguide.pdf
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"""
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homepage = "https://users.wfu.edu/natalie/papers/pwpaw/man.html"
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url = "https://users.wfu.edu/natalie/papers/pwpaw/atompaw-4.0.0.13.tar.gz"
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license("GPL-3.0-only")
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version("4.2.0.3", sha256="9fd4f9b60e793eee10aead4296e89f0bd6e8612b729a15e2401bbd90e4e9dd2d")
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version("4.2.0.2", sha256="c16648611f5798b8e1781fb2229854c54fa63f085bd11440fdc4ecacbf0ad93e")
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version("4.2.0.1", sha256="d3476a5aa5f80f9430b81f28273c2c2a9b6e7d9c3d08c65544247bb76cd5a114")
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version("4.2.0.0", sha256="9ab4f4ab78a720fbcd95bbbc1403e8ff348d15570e7c694932a56be15985e93d")
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version("4.1.1.0", sha256="b1ee2b53720066655d98523ef337e54850cb1e68b3a2da04ff5a1576d3893891")
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version("4.0.0.13", sha256="cbd73f11f3e9cc3ff2e5f3ec87498aeaf439555903d0b95a72f3b0a021902020")
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version("3.1.0.3", sha256="15fe9a0369bdcc366370a0ecaa67e803ae54534b479ad63c4c7494a04fa3ea78")
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depends_on("lapack")
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depends_on("blas")
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# libxc
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depends_on("libxc")
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depends_on("libxc@:2", when="@:4.0")
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patch("atompaw-4.1.1.0-fix-ifort.patch", when="@4.1.1.0:4.2.0.0")
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patch("atompaw-4.1.1.0-fix-fujitsu.patch", when="@4.1.1.0 %fj")
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parallel = False
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def flag_handler(self, name, flags):
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if self.spec.satisfies("%fj") and name == "fflags":
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opt_flag_found = any(f in self.compiler.opt_flags for f in flags)
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if not opt_flag_found:
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flags.append("-Kfast")
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return (flags, None, None)
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def configure_args(self):
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spec = self.spec
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linalg = spec["lapack"].libs + spec["blas"].libs
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return [
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f"--with-linalg-libs={linalg.ld_flags}",
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"--enable-libxc",
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f"--with-libxc-incs=-I{spec['libxc'].prefix.include}",
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f"--with-libxc-libs=-L{spec['libxc'].prefix.lib} -lxcf90 -lxc",
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]
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