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# 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 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/v7.0.2-release/nwchem-7.0.2-release.revision-b9985dfa-srconly.2020-10-12.tar.bz2"
tags = ["ecp", "ecp-apps"]
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",
)
version(
"7.0.0",
sha256="e3c6510627345be596f4079047e5e7b59e6c20599798ecfe122e3527f8ad6eb0",
url="https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-release/nwchem-7.0.0-release.revision-2c9a1c7c-srconly.2020-02-26.tar.bz2",
)
variant("openmp", default=False, description="Enables OpenMP support")
variant("mpipr", default=False, description="Enables ARMCI with progress rank")
# 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")
depends_on("blas")
depends_on("lapack")
depends_on("mpi")
depends_on("scalapack")
depends_on("fftw-api")
depends_on("python@3:3.9", type=("build", "link", "run"), when="@:7.0.2")
def install(self, spec, prefix):
scalapack = spec["scalapack"].libs
lapack = spec["lapack"].libs
blas = spec["blas"].libs
fftw = spec["fftw-api"].libs
# see https://nwchemgit.github.io/Compiling-NWChem.html
args = []
args.extend(
[
"NWCHEM_TOP=%s" % 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
"CC=%s" % os.path.basename(spack_cc),
"FC=%s" % os.path.basename(spack_fc),
"USE_MPI=y",
"USE_BLAS=y",
"USE_FFTW3=y",
"PYTHONVERSION=%s" % spec["python"].version.up_to(2),
"BLASOPT=%s" % ((lapack + blas).ld_flags),
"BLAS_LIB=%s" % blas.ld_flags,
"LAPACK_LIB=%s" % lapack.ld_flags,
"SCALAPACK_LIB=%s" % scalapack.ld_flags,
"FFTW3_LIB=%s" % fftw.ld_flags,
"FFTW3_INCLUDE={0}".format(spec["fftw-api"].prefix.include),
"NWCHEM_MODULES=all python",
"NWCHEM_LONG_PATHS=Y", # by default NWCHEM_TOP is 64 char max
"USE_NOIO=Y", # skip I/O algorithms
"USE_NOFSCHECK=TRUE", # FSCHECK, caused problems like code crashes
]
)
# 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 use_32_bit_lin_alg:
args.extend(["USE_64TO32=y", "BLAS_SIZE=4", "LAPACK_SIZE=4", "SCALAPACK_SIZE=4"])
else:
args.extend(["BLAS_SIZE=8", "LAPACK_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(["NWCHEM_TARGET=%s" % target])
if "+openmp" in spec:
args.extend(["USE_OPENMP=y"])
if "+mpipr" in spec:
args.extend(["ARMCI_NETWORK=MPI-PR"])
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("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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