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# Copyright 2013-2023 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
import re
from spack.package import *
class Abacus(MakefilePackage):
"""ABACUS (Atomic-orbital Based Ab-initio Computation at UStc)
is an open-source computer code package aiming
for large-scale electronic-structure simulations
from first principles"""
maintainers("bitllion")
homepage = "http://abacus.ustc.edu.cn/"
git = "https://github.com/abacusmodeling/abacus-develop.git"
url = "https://github.com/abacusmodeling/abacus-develop/archive/refs/tags/v2.2.1.tar.gz"
version("develop", branch="develop")
version("2.2.3", sha256="88dbf6a3bdd907df3e097637ec8e51fde13e2f5e0b44f3667443195481320edf")
version("2.2.2", sha256="4a7cf2ec6e43dd5c53d5f877a941367074f4714d93c1977a719782957916169e")
version("2.2.1", sha256="14feca1d8d1ce025d3f263b85ebfbebc1a1efff704b6490e95b07603c55c1d63")
version("2.2.0", sha256="09d4a2508d903121d29813a85791eeb3a905acbe1c5664b8a88903f8eda64b8f")
variant("openmp", default=True, description="Enable OpenMP support")
depends_on("elpa+openmp", when="+openmp")
depends_on("elpa~openmp", when="~openmp")
depends_on("cereal")
depends_on("libxc")
depends_on("fftw")
# MPI is a necessary dependency
depends_on("mpi", type=("build", "link", "run"))
depends_on("mkl")
build_directory = "source"
def edit(self, spec, prefix):
if "+openmp" in spec:
inc_var = "_openmp-"
system_var = "ELPA_LIB = -L${ELPA_LIB_DIR} -lelpa_openmp -Wl, -rpath=${ELPA_LIB_DIR}"
else:
inc_var = "-"
system_var = "ELPA_LIB = -L${ELPA_LIB_DIR} -lelpa -Wl,-rpath=${ELPA_LIB_DIR}"
tempInc = (
"\
FORTRAN = ifort\n\
CPLUSPLUS = icpc\n\
CPLUSPLUS_MPI = mpiicpc\n\
LAPACK_DIR = $(MKLROOT)\n\
FFTW_DIR = %s\n\
ELPA_DIR = %s\n\
ELPA_INCLUDE = -I${ELPA_DIR}/include/elpa%s%s\n\
CEREAL_DIR = %s\n\
OBJ_DIR = obj\n\
OBJ_DIR_serial = obj\n\
NP = 14\n"
% (
spec["fftw"].prefix,
spec["elpa"].prefix,
inc_var,
f"{spec['elpa'].version}",
spec["cereal"].prefix,
)
)
with open(self.build_directory + "/Makefile.vars", "w") as f:
f.write(tempInc)
lineList = []
Pattern1 = re.compile("^ELPA_INCLUDE_DIR")
Pattern2 = re.compile("^ELPA_LIB\\s*= ")
with open(self.build_directory + "/Makefile.system", "r") as f:
while True:
line = f.readline()
if not line:
break
elif Pattern1.search(line):
pass
elif Pattern2.search(line):
pass
else:
lineList.append(line)
with open(self.build_directory + "/Makefile.system", "w") as f:
for i in lineList:
f.write(i)
with open(self.build_directory + "/Makefile.system", "a") as f:
f.write(system_var)
def install(self, spec, prefix):
install_tree("bin", prefix.bin)
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