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nwchem: add libxc/elpa support (#41376)

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* added external libxc/elpa choice
* fixed formatting issues and 1 unused variant found by reviewer
* try to fix a string formatting issue
* try to fix some other string formatting issues
* fixed 1 flake8 style issue
* use explicit fftw-api@3
This commit is contained in:
yizeyi18
2023-12-07 01:38:46 +08:00
committed by GitHub
parent 58a7912435
commit 6feba1590c
1 changed files with 35 additions and 15 deletions
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50
var/spack/repos/builtin/packages/nwchem/package.py
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@@ -31,6 +31,10 @@ class Nwchem(Package):
variant("openmp", default=False, description="Enables OpenMP support") variant("openmp", default=False, description="Enables OpenMP support")
variant("mpipr", default=False, description="Enables ARMCI with progress rank") variant("mpipr", default=False, description="Enables ARMCI with progress rank")
variant("fftw3", default=False, description="Link against the FFTW library") 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 # 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 # Fortran syntax to enable the compilation with Fujitsu compilers. The modification
@@ -52,7 +56,9 @@ class Nwchem(Package):
depends_on("lapack") depends_on("lapack")
depends_on("mpi") depends_on("mpi")
depends_on("scalapack") depends_on("scalapack")
depends_on("fftw-api") 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@3:3.9", type=("build", "link", "run"), when="@:7.0.2")
depends_on("python@3", type=("build", "link", "run"), when="@7.2.0:") depends_on("python@3", type=("build", "link", "run"), when="@7.2.0:")
@@ -65,20 +71,22 @@ def install(self, spec, prefix):
args = [] args = []
args.extend( args.extend(
[ [
"NWCHEM_TOP=%s" % self.stage.source_path, f"NWCHEM_TOP={self.stage.source_path}",
# NWCHEM is picky about FC and CC. They should NOT be full path. # NWCHEM is picky about FC and CC. They should NOT be full path.
# see https://nwchemgit.github.io/Special_AWCforum/sp/id7524 # see https://nwchemgit.github.io/Special_AWCforum/sp/id7524
"CC=%s" % os.path.basename(spack_cc), f"CC={os.path.basename(spack_cc)}",
"FC=%s" % os.path.basename(spack_fc), f"FC={os.path.basename(spack_fc)}",
"USE_MPI=y", "USE_MPI=y",
"PYTHONVERSION=%s" % spec["python"].version.up_to(2), "USE_MPIF=y",
"BLASOPT=%s" % ((lapack + blas).ld_flags), "PYTHONVERSION={}".format(spec["python"].version.up_to(2)),
"LAPACK_LIB=%s" % lapack.ld_flags, f"BLASOPT={(lapack + blas).ld_flags}",
"SCALAPACK_LIB=%s" % scalapack.ld_flags, f"LAPACK_LIB={lapack.ld_flags}",
f"SCALAPACK_LIB={scalapack.ld_flags}",
"USE_NOIO=Y", # skip I/O algorithms "USE_NOIO=Y", # skip I/O algorithms
"MRCC_METHODS=y", # TCE extra module "MRCC_METHODS=y", # TCE extra module
"IPCCSD=y", # TCE extra module "IPCCSD=y", # TCE extra module
"EACCSD=y", # TCE extra module "EACCSD=y", # TCE extra module
"CCSDTQ=y", # TCE extra module
"V=1", # verbose build "V=1", # verbose build
] ]
) )
@@ -93,10 +101,10 @@ def install(self, spec, prefix):
# TODO: query if blas/lapack/scalapack uses 64bit Ints # TODO: query if blas/lapack/scalapack uses 64bit Ints
# A flag to distinguish between 32bit and 64bit integers in linear # A flag to distinguish between 32bit and 64bit integers in linear
# algebra (Blas, Lapack, Scalapack) # algebra (Blas, Lapack, Scalapack)
use_32_bit_lin_alg = True use_32_bit_lin_alg = True if "~ilp64" in self.spec["blas"] else False
if use_32_bit_lin_alg: if use_32_bit_lin_alg:
args.extend(["USE_64TO32=y", "BLAS_SIZE=4", "SCALAPACK_SIZE=4"]) args.extend(["USE_64TO32=y", "BLAS_SIZE=4", "SCALAPACK_SIZE=4", "USE_MPIF4=y"])
else: else:
args.extend(["BLAS_SIZE=8", "SCALAPACK_SIZE=8"]) args.extend(["BLAS_SIZE=8", "SCALAPACK_SIZE=8"])
@@ -106,19 +114,31 @@ def install(self, spec, prefix):
else: else:
target = "LINUX64" target = "LINUX64"
args.extend(["NWCHEM_TARGET=%s" % target]) args.extend([f"NWCHEM_TARGET={target}"])
if "+openmp" in spec: if spec.satisfies("+openmp"):
args.extend(["USE_OPENMP=y"]) args.extend(["USE_OPENMP=y"])
if "+mpipr" in spec: if spec.satisfies("+mpipr"):
args.extend(["ARMCI_NETWORK=MPI-PR"]) args.extend(["ARMCI_NETWORK=MPI-PR"])
if "+fftw3" in spec: if spec.satisfies("+fftw3"):
args.extend(["USE_FFTW3=y"]) args.extend(["USE_FFTW3=y"])
args.extend(["LIBFFTW3=%s" % fftw.ld_flags]) args.extend([f"LIBFFTW3={fftw.ld_flags}"])
args.extend(["FFTW3_INCLUDE={0}".format(spec["fftw-api"].prefix.include)]) 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"): with working_dir("src"):
make("nwchem_config", *args) make("nwchem_config", *args)
if use_32_bit_lin_alg: if use_32_bit_lin_alg: