f6013114eb
With the previous version of the recipe I would get linking errors due to missing `-lfftw3f`. Co-authored-by: Cristian Di Pietrantonio <cdipietrantonio@pawsey.org.au>
166 lines
6.8 KiB
Python
166 lines
6.8 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 os
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import sys
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from spack.package import *
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class Nwchem(Package):
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"""High-performance computational chemistry software"""
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homepage = "https://nwchemgit.github.io"
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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"
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tags = ["ecp", "ecp-apps"]
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version(
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"7.2.0",
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sha256="28ea70947e77886337c84e6fae3bdf88f25f0acfdeaf95e722615779c19f7a7e",
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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",
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)
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version(
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"7.0.2",
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sha256="9bf913b811b97c8ed51bc5a02bf1c8e18456d0719c0a82b2e71223a596d945a7",
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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",
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)
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variant("openmp", default=False, description="Enables OpenMP support")
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variant("mpipr", default=False, description="Enables ARMCI with progress rank")
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variant("fftw3", default=False, description="Link against the FFTW library")
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# This patch is for the modification of the build system (e.g. compiler flags) and
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# Fortran syntax to enable the compilation with Fujitsu compilers. The modification
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# will be merged to the next release of NWChem (see https://github.com/nwchemgit/nwchem/issues/347
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# for more detail.
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patch("fj.patch", when="@7.0.2 %fj")
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# This patch is for linking the FFTW library in NWChem.
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# It applys only to the 7.2.0 source code.
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# will be merged to the next release of NWChem (see https://github.com/nwchemgit/nwchem/issues/792
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# for more detail.
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# This patch is the combination of the following commits
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# https://github.com/nwchemgit/nwchem/commit/b4ec4ade1af434bc80470d6874aebf6fdcd12489
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# https://github.com/nwchemgit/nwchem/commit/376f86f96eb982e83f10514e9dcd994564f973b4
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# https://github.com/nwchemgit/nwchem/commit/c89fc9d1eca6689bce12564a63fdea95d962a123
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# Prior versions of NWChem, including 7.0.2, were not able to link with FFTW
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patch("fftw_splans.patch", when="@7.2.0")
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depends_on("blas")
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depends_on("lapack")
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depends_on("mpi")
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depends_on("scalapack")
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depends_on("fftw-api")
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depends_on("python@3", type=("build", "link", "run"))
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def install(self, spec, prefix):
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scalapack = spec["scalapack"].libs
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lapack = spec["lapack"].libs
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blas = spec["blas"].libs
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fftw = spec["fftw-api:double,float"].libs
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# see https://nwchemgit.github.io/Compiling-NWChem.html
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args = []
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args.extend(
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[
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"NWCHEM_TOP=%s" % self.stage.source_path,
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# NWCHEM is picky about FC and CC. They should NOT be full path.
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# see https://nwchemgit.github.io/Special_AWCforum/sp/id7524
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"CC=%s" % os.path.basename(spack_cc),
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"FC=%s" % os.path.basename(spack_fc),
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"USE_MPI=y",
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"PYTHONVERSION=%s" % spec["python"].version.up_to(2),
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"BLASOPT=%s" % ((lapack + blas).ld_flags),
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"LAPACK_LIB=%s" % lapack.ld_flags,
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"SCALAPACK_LIB=%s" % scalapack.ld_flags,
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"USE_NOIO=Y", # skip I/O algorithms
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"MRCC_METHODS=y", # TCE extra module
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"IPCCSD=y", # TCE extra module
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"EACCSD=y", # TCE extra module
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"V=1", # verbose build
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]
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)
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if self.spec.satisfies("@7.2.0:"):
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args.extend(["NWCHEM_MODULES=all python gwmol"])
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args.extend(["USE_HWOPT=n"])
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else:
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args.extend(["NWCHEM_MODULES=all python"])
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# archspec flags are injected through the compiler wrapper
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filter_file("(-mtune=native|-mcpu=native|-xHost)", "", "src/config/makefile.h")
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# TODO: query if blas/lapack/scalapack uses 64bit Ints
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# A flag to distinguish between 32bit and 64bit integers in linear
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# algebra (Blas, Lapack, Scalapack)
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use_32_bit_lin_alg = True
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if use_32_bit_lin_alg:
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args.extend(["USE_64TO32=y", "BLAS_SIZE=4", "SCALAPACK_SIZE=4"])
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else:
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args.extend(["BLAS_SIZE=8", "SCALAPACK_SIZE=8"])
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if sys.platform == "darwin":
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target = "MACX64"
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args.extend(["CFLAGS_FORGA=-DMPICH_NO_ATTR_TYPE_TAGS"])
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else:
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target = "LINUX64"
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args.extend(["NWCHEM_TARGET=%s" % target])
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if "+openmp" in spec:
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args.extend(["USE_OPENMP=y"])
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if "+mpipr" in spec:
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args.extend(["ARMCI_NETWORK=MPI-PR"])
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if "+fftw3" in spec:
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args.extend(["USE_FFTW3=y"])
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args.extend(["LIBFFTW3=%s" % fftw.ld_flags])
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args.extend(["FFTW3_INCLUDE={0}".format(spec["fftw-api"].prefix.include)])
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with working_dir("src"):
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make("nwchem_config", *args)
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if use_32_bit_lin_alg:
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make("64_to_32", *args)
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make(*args)
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# need to install by hand. Follow Ubuntu:
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# https://packages.ubuntu.com/trusty/all/nwchem-data/filelist
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# https://packages.ubuntu.com/trusty/amd64/nwchem/filelist
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share_path = join_path(prefix, "share", "nwchem")
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mkdirp(prefix.bin)
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install_tree("data", share_path)
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install_tree(join_path("basis", "libraries"), join_path(share_path, "libraries"))
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install_tree(join_path("basis", "libraries.bse"), join_path(share_path, "libraries"))
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install_tree(join_path("nwpw", "libraryps"), join_path(share_path, "libraryps"))
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b_path = join_path(self.stage.source_path, "bin", target, "nwchem")
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chmod = which("chmod")
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chmod("+x", b_path)
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install(b_path, prefix.bin)
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# Finally, make user's life easier by creating a .nwchemrc file
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# to point to the required data files.
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nwchemrc = """\
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nwchem_basis_library {data}/libraries/
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nwchem_nwpw_library {data}/libraryps/
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ffield amber
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amber_1 {data}/amber_s/
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amber_2 {data}/amber_q/
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amber_3 {data}/amber_x/
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amber_4 {data}/amber_u/
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spce {data}/solvents/spce.rst
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charmm_s {data}/charmm_s/
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charmm_x {data}/charmm_x/
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""".format(
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data=share_path
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)
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with open(".nwchemrc", "w") as f:
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f.write(nwchemrc)
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install(".nwchemrc", share_path)
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def setup_run_environment(self, env):
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env.set("NWCHEM_BASIS_LIBRARY", join_path(self.prefix, "share/nwchem/libraries/"))
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env.set("NWCHEM_NWPW_LIBRARY", join_path(self.prefix, "share/nwchem/libraryps/"))
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