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# Copyright 2013-2024 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 os
import sys
from spack.package import *
class Nwchem(Package):
"""High-performance computational chemistry software"""
homepage = "https://nwchemgit.github.io"
url = "https://github.com/nwchemgit/nwchem/releases/download/v7.2.0-release/nwchem-7.2.0-release.revision-d0d141fd-srconly.2023-03-10.tar.bz2"
tags = ["ecp", "ecp-apps"]
version(
"7.2.0",
sha256="28ea70947e77886337c84e6fae3bdf88f25f0acfdeaf95e722615779c19f7a7e",
url="https://github.com/nwchemgit/nwchem/releases/download/v7.2.0-release/nwchem-7.2.0-release.revision-d0d141fd-srconly.2023-03-10.tar.bz2",
)
version(
"7.0.2",
sha256="9bf913b811b97c8ed51bc5a02bf1c8e18456d0719c0a82b2e71223a596d945a7",
url="https://github.com/nwchemgit/nwchem/releases/download/v7.0.2-release/nwchem-7.0.2-release.revision-b9985dfa-srconly.2020-10-12.tar.bz2",
)
variant("openmp", default=False, description="Enables OpenMP support")
variant("mpipr", default=False, description="Enables ARMCI with progress rank")
variant("fftw3", default=False, description="Link against the FFTW library")
variant("libxc", default=False, description="Support additional functionals via libxc")
variant(
"elpa", default=False, description="Enable optimised diagonalisation routines from ELPA"
)
# This patch is for the modification of the build system (e.g. compiler flags) and
# Fortran syntax to enable the compilation with Fujitsu compilers. The modification
# will be merged to the next release of NWChem (see https://github.com/nwchemgit/nwchem/issues/347
# for more detail.
patch("fj.patch", when="@7.0.2 %fj")
# This patch is for linking the FFTW library in NWChem.
# It applys only to the 7.2.0 source code.
# will be merged to the next release of NWChem (see https://github.com/nwchemgit/nwchem/issues/792
# for more detail.
# This patch is the combination of the following commits
# https://github.com/nwchemgit/nwchem/commit/b4ec4ade1af434bc80470d6874aebf6fdcd12489
# https://github.com/nwchemgit/nwchem/commit/376f86f96eb982e83f10514e9dcd994564f973b4
# https://github.com/nwchemgit/nwchem/commit/c89fc9d1eca6689bce12564a63fdea95d962a123
# Prior versions of NWChem, including 7.0.2, were not able to link with FFTW
patch("fftw_splans.patch", when="@7.2.0 +fftw3")
depends_on("blas")
depends_on("lapack")
depends_on("mpi")
depends_on("scalapack")
depends_on("fftw-api@3", when="+fftw3")
depends_on("libxc", when="+libxc")
depends_on("elpa", when="+elpa")
depends_on("python@3:3.9", type=("build", "link", "run"), when="@:7.0.2")
depends_on("python@3", type=("build", "link", "run"), when="@7.2.0:")
def install(self, spec, prefix):
scalapack = spec["scalapack"].libs
lapack = spec["lapack"].libs
blas = spec["blas"].libs
fftw = spec["fftw-api:double,float"].libs if self.spec.satisfies("+fftw3") else ""
# see https://nwchemgit.github.io/Compiling-NWChem.html
args = []
args.extend(
[
f"NWCHEM_TOP={self.stage.source_path}",
# NWCHEM is picky about FC and CC. They should NOT be full path.
# see https://nwchemgit.github.io/Special_AWCforum/sp/id7524
f"CC={os.path.basename(spack_cc)}",
f"FC={os.path.basename(spack_fc)}",
"USE_MPI=y",
"USE_MPIF=y",
"PYTHONVERSION={}".format(spec["python"].version.up_to(2)),
f"BLASOPT={(lapack + blas).ld_flags}",
f"LAPACK_LIB={lapack.ld_flags}",
f"SCALAPACK_LIB={scalapack.ld_flags}",
"USE_NOIO=Y", # skip I/O algorithms
"MRCC_METHODS=y", # TCE extra module
"IPCCSD=y", # TCE extra module
"EACCSD=y", # TCE extra module
"CCSDTQ=y", # TCE extra module
"V=1", # verbose build
]
)
if self.spec.satisfies("@7.2.0:"):
args.extend(["NWCHEM_MODULES=all python gwmol"])
args.extend(["USE_HWOPT=n"])
else:
args.extend(["NWCHEM_MODULES=all python"])
# archspec flags are injected through the compiler wrapper
filter_file("(-mtune=native|-mcpu=native|-xHost)", "", "src/config/makefile.h")
# TODO: query if blas/lapack/scalapack uses 64bit Ints
# A flag to distinguish between 32bit and 64bit integers in linear
# algebra (Blas, Lapack, Scalapack)
use_32_bit_lin_alg = True if "~ilp64" in self.spec["blas"] else False
if use_32_bit_lin_alg:
args.extend(["USE_64TO32=y", "BLAS_SIZE=4", "SCALAPACK_SIZE=4", "USE_MPIF4=y"])
else:
args.extend(["BLAS_SIZE=8", "SCALAPACK_SIZE=8"])
if sys.platform == "darwin":
target = "MACX64"
args.extend(["CFLAGS_FORGA=-DMPICH_NO_ATTR_TYPE_TAGS"])
else:
target = "LINUX64"
args.extend([f"NWCHEM_TARGET={target}"])
if spec.satisfies("+openmp"):
args.extend(["USE_OPENMP=y"])
if spec.satisfies("+mpipr"):
args.extend(["ARMCI_NETWORK=MPI-PR"])
if spec.satisfies("+fftw3"):
args.extend(["USE_FFTW3=y"])
args.extend([f"LIBFFTW3={fftw.ld_flags}"])
args.extend(["FFTW3_INCLUDE={0}".format(spec["fftw-api"].prefix.include)])
if spec.satisfies("+libxc"):
args.extend([f"LIBXC_LIB={0}".format(spec["libxc"].libs.ld_flags)])
args.extend([f"LIBXC_INCLUDE={0}".format(spec["libxc"].prefix.include)])
if spec.satisfies("+elpa"):
elpa = spec["elpa"]
args.extend([f"ELPA={elpa.libs.ld_flags} -I{elpa.prefix.include}"])
if use_32_bit_lin_alg:
args.extend(["ELPA_SIZE=4"])
else:
args.extend(["ELPA_SIZE=8"])
with working_dir("src"):
make("nwchem_config", *args)
if use_32_bit_lin_alg:
make("64_to_32", *args)
make(*args)
# need to install by hand. Follow Ubuntu:
# https://packages.ubuntu.com/trusty/all/nwchem-data/filelist
# https://packages.ubuntu.com/trusty/amd64/nwchem/filelist
share_path = join_path(prefix, "share", "nwchem")
mkdirp(prefix.bin)
install_tree("data", share_path)
install_tree(join_path("basis", "libraries"), join_path(share_path, "libraries"))
install_tree(join_path("basis", "libraries.bse"), join_path(share_path, "libraries"))
install_tree(join_path("nwpw", "libraryps"), join_path(share_path, "libraryps"))
b_path = join_path(self.stage.source_path, "bin", target, "nwchem")
chmod = which("chmod")
chmod("+x", b_path)
install(b_path, prefix.bin)
# Finally, make user's life easier by creating a .nwchemrc file
# to point to the required data files.
nwchemrc = """\
nwchem_basis_library {data}/libraries/
nwchem_nwpw_library {data}/libraryps/
ffield amber
amber_1 {data}/amber_s/
amber_2 {data}/amber_q/
amber_3 {data}/amber_x/
amber_4 {data}/amber_u/
spce {data}/solvents/spce.rst
charmm_s {data}/charmm_s/
charmm_x {data}/charmm_x/
""".format(
data=share_path
)
with open(".nwchemrc", "w") as f:
f.write(nwchemrc)
install(".nwchemrc", share_path)
def setup_run_environment(self, env):
env.set("NWCHEM_BASIS_LIBRARY", join_path(self.prefix, "share/nwchem/libraries/"))
env.set("NWCHEM_NWPW_LIBRARY", join_path(self.prefix, "share/nwchem/libraryps/"))
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