19c20563cc
This patch adds license information for about 5,300 packages from automated sources. The license information was obtained from Alpine Linux and PyPI and processed using tooling available in https://github.com/boomanaiden154/spack-license-utils. The license field was added in after all other directives in an automated fashion. Note that while this license information is probably fairly accurate, it is not guaranteed to be accurate. In addition some of the license strings from Alpine Linux might not be valid SPDX license strings. Invalid SPDX identifiers can be picked up and fixed once we have validation/parsing infrastructure in place for the solver, and issues can be fixed as they come up.
101 lines
3.2 KiB
Python
101 lines
3.2 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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import re
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from spack.package import *
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class Abacus(MakefilePackage):
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"""ABACUS (Atomic-orbital Based Ab-initio Computation at UStc)
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is an open-source computer code package aiming
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for large-scale electronic-structure simulations
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from first principles"""
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maintainers("bitllion")
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homepage = "http://abacus.ustc.edu.cn/"
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git = "https://github.com/abacusmodeling/abacus-develop.git"
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url = "https://github.com/abacusmodeling/abacus-develop/archive/refs/tags/v2.2.1.tar.gz"
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license("LGPL-3.0-or-later")
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version("develop", branch="develop")
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version("2.2.3", sha256="88dbf6a3bdd907df3e097637ec8e51fde13e2f5e0b44f3667443195481320edf")
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version("2.2.2", sha256="4a7cf2ec6e43dd5c53d5f877a941367074f4714d93c1977a719782957916169e")
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version("2.2.1", sha256="14feca1d8d1ce025d3f263b85ebfbebc1a1efff704b6490e95b07603c55c1d63")
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version("2.2.0", sha256="09d4a2508d903121d29813a85791eeb3a905acbe1c5664b8a88903f8eda64b8f")
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variant("openmp", default=True, description="Enable OpenMP support")
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depends_on("elpa+openmp", when="+openmp")
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depends_on("elpa~openmp", when="~openmp")
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depends_on("cereal")
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depends_on("libxc")
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depends_on("fftw")
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# MPI is a necessary dependency
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depends_on("mpi", type=("build", "link", "run"))
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depends_on("mkl")
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build_directory = "source"
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def edit(self, spec, prefix):
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if "+openmp" in spec:
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inc_var = "_openmp-"
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system_var = "ELPA_LIB = -L${ELPA_LIB_DIR} -lelpa_openmp -Wl, -rpath=${ELPA_LIB_DIR}"
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else:
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inc_var = "-"
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system_var = "ELPA_LIB = -L${ELPA_LIB_DIR} -lelpa -Wl,-rpath=${ELPA_LIB_DIR}"
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tempInc = (
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"\
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FORTRAN = ifort\n\
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CPLUSPLUS = icpc\n\
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CPLUSPLUS_MPI = mpiicpc\n\
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LAPACK_DIR = $(MKLROOT)\n\
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FFTW_DIR = %s\n\
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ELPA_DIR = %s\n\
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ELPA_INCLUDE = -I${ELPA_DIR}/include/elpa%s%s\n\
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CEREAL_DIR = %s\n\
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OBJ_DIR = obj\n\
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OBJ_DIR_serial = obj\n\
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NP = 14\n"
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% (
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spec["fftw"].prefix,
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spec["elpa"].prefix,
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inc_var,
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f"{spec['elpa'].version}",
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spec["cereal"].prefix,
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)
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)
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with open(self.build_directory + "/Makefile.vars", "w") as f:
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f.write(tempInc)
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lineList = []
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Pattern1 = re.compile("^ELPA_INCLUDE_DIR")
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Pattern2 = re.compile("^ELPA_LIB\\s*= ")
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with open(self.build_directory + "/Makefile.system", "r") as f:
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while True:
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line = f.readline()
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if not line:
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break
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elif Pattern1.search(line):
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pass
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elif Pattern2.search(line):
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pass
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else:
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lineList.append(line)
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with open(self.build_directory + "/Makefile.system", "w") as f:
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for i in lineList:
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f.write(i)
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with open(self.build_directory + "/Makefile.system", "a") as f:
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f.write(system_var)
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def install(self, spec, prefix):
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install_tree("bin", prefix.bin)
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