diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/nwchem/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/nwchem/package.py | 96 |
1 files changed, 86 insertions, 10 deletions
diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py index 9be28311fe..b7d075b8c5 100644 --- a/var/spack/repos/builtin/packages/nwchem/package.py +++ b/var/spack/repos/builtin/packages/nwchem/package.py @@ -17,6 +17,19 @@ class Nwchem(Package): tags = ["ecp", "ecp-apps"] + maintainers("jeffhammond") + + version( + "7.2.3", + sha256="8cb4ec065215bc0316d8e01f67f1674a572f7d0f565c52e4a327975c04ddb6eb", + url="https://github.com/nwchemgit/nwchem/releases/download/v7.2.3-release/nwchem-7.2.3-release.revision-d690e065-srconly.2024-08-27.tar.bz2", + ) + + version( + "7.2.2", + sha256="6b68e9c12eec38c09d92472bdd1ff130b93c1b5e1f65e4702aa7ee36c80e4af7", + url="https://github.com/nwchemgit/nwchem/releases/download/v7.2.2-release/nwchem-7.2.2-release.revision-74936fb9-srconly.2023-11-03.tar.bz2", + ) version( "7.2.0", sha256="28ea70947e77886337c84e6fae3bdf88f25f0acfdeaf95e722615779c19f7a7e", @@ -28,8 +41,29 @@ class Nwchem(Package): 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", ) + resource( + name="dftd3.tgz", + url="https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/dftd3.tgz", + destination="", + placement="dft-d3", + sha256="d97cf9758f61aa81fd85425448fbf4a6e8ce07c12e9236739831a3af32880f59", + expand=False, + ) + variant("openmp", default=False, description="Enables OpenMP support") - variant("mpipr", default=False, description="Enables ARMCI with progress rank") + variant("f90allocatable", default=False, description="Use F90 allocatable instead of MA") + variant( + "armci", + values=("mpi-ts", "mpi-pr", "armcimpi", "mpi3", "openib", "ofi"), + default="mpi-ts", + description="ARMCI runtime", + ) + variant( + "extratce", + default=False, + description="Enables rarely-used TCE features (CCSDTQ, CCSDTLR, EACCSD, IPCCSD, MRCC)", + ) + variant("tcecuda", default=False, description="Enable TCE CCSD(T) CUDA support") variant("fftw3", default=False, description="Link against the FFTW library") variant("libxc", default=False, description="Support additional functionals via libxc") variant( @@ -50,19 +84,35 @@ class Nwchem(Package): # 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") + patch("fftw_splans.patch", when="@7.2.0:7.2.3 +fftw3") + + depends_on("c", type="build") + depends_on("cxx", type="build") + depends_on("fortran", type="build") depends_on("blas") depends_on("lapack") depends_on("mpi") + depends_on("cuda", when="+tcecuda") + depends_on("armcimpi", when="armci=armcimpi") + depends_on("libfabric", when="armci=ofi") + depends_on("rdma-core", when="armci=openib") 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@:3.9", type=("build", "link", "run"), when="@:7.0.2") depends_on("python@3", type=("build", "link", "run"), when="@7.2.0:") + depends_on("gmake", type="build") + # for the dftd3 resource (bash is also required, not listed here) + depends_on("tar", type="build") + depends_on("patch", type="build") + def install(self, spec, prefix): + # move the dft-d3/dftd3.tgz resource + os.rename("dft-d3/dftd3.tgz", "src/nwpw/nwpwlib/nwpwxc/dftd3.tgz") + scalapack = spec["scalapack"].libs lapack = spec["lapack"].libs blas = spec["blas"].libs @@ -83,10 +133,6 @@ class Nwchem(Package): 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 ] ) @@ -116,11 +162,41 @@ class Nwchem(Package): args.extend([f"NWCHEM_TARGET={target}"]) + # These optional components of TCE are rarely used and in some cases + # increase the compilation time significantly (CCSDTLR and CCSDTQ). + if spec.satisfies("+extratce"): + args.extend(["MRCC_METHODS=y"]) + args.extend(["IPCCSD=y"]) + args.extend(["EACCSD=y"]) + args.extend(["CCSDTLR=y"]) + args.extend(["CCSDTQ=y"]) + + if spec.satisfies("+tcecuda"): + args.extend(["TCE_CUDA=y"]) + args.extend(["CUDA_INCLUDE=-I{0}".format(self.spec["cuda"].headers.directories[0])]) + # args.extend(["CUDA_LIBS={0}".format(self.spec["cuda"].libs)]) + args.extend(["CUDA_LIBS=-L{0} -lcudart".format(self.spec["cuda"].libs.directories[0])]) + if spec.satisfies("+openmp"): args.extend(["USE_OPENMP=y"]) - if spec.satisfies("+mpipr"): + if spec.satisfies("+f90allocatable"): + args.extend(["USE_F90_ALLOCATABLE=1"]) + + if self.spec.variants["armci"].value == "armcimpi": + armcimpi = spec["armci"] + args.extend(["ARMCI_NETWORK=ARMCI"]) + args.extend([f"EXTERNAL_ARMCI_PATH={armcimpi.prefix}"]) + elif self.spec.variants["armci"].value == "mpi-pr": args.extend(["ARMCI_NETWORK=MPI-PR"]) + elif self.spec.variants["armci"].value == "mpi-ts": + args.extend(["ARMCI_NETWORK=MPI-TS"]) + elif self.spec.variants["armci"].value == "mpi3": + args.extend(["ARMCI_NETWORK=MPI3"]) + elif self.spec.variants["armci"].value == "openib": + args.extend(["ARMCI_NETWORK=OPENIB"]) + elif self.spec.variants["armci"].value == "ofi": + args.extend(["ARMCI_NETWORK=OFI"]) if spec.satisfies("+fftw3"): args.extend(["USE_FFTW3=y"]) @@ -128,8 +204,8 @@ class Nwchem(Package): 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)]) + args.extend(["LIBXC_LIB={0}".format(spec["libxc"].libs.ld_flags)]) + args.extend(["LIBXC_INCLUDE={0}".format(spec["libxc"].prefix.include)]) if spec.satisfies("+elpa"): elpa = spec["elpa"] |