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| -rw-r--r-- | var/spack/repos/builtin/packages/abacus/package.py | 108 |
1 files changed, 108 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/abacus/package.py b/var/spack/repos/builtin/packages/abacus/package.py new file mode 100644 index 0000000000..d844f7c8a0 --- /dev/null +++ b/var/spack/repos/builtin/packages/abacus/package.py @@ -0,0 +1,108 @@ +# Copyright 2013-2022 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 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( + "2.2.1", + 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 = %s\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" + % ( + spec["mkl"].prefix, + spec["fftw"].prefix, + spec["elpa"].prefix, + inc_var, + "{0}".format(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) |