Spack Prototype for PSI
This commit is contained in:
3
.gitignore
vendored
Normal file
3
.gitignore
vendored
Normal file
@ -0,0 +1,3 @@
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__pycache__/
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.spack-env
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@ -4,11 +4,9 @@ variables:
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GIT_STRATEGY: clone
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MAX_JOB_NB: 4
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SPACK_BRANCH: develop
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SPACK_COMPILER: gcc
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SPACK_PCKG_VERSION: develop
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SPACK_PCKG: py-hiqsimulator
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SPACK_PCKG: ffbidx
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SPACK_PCKG_VERSION: main
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SPACK_REPO: https://github.com/spack/spack.git
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SPACK_SPEC: ${SPACK_PCKG}@${SPACK_PCKG_VERSION}%${SPACK_COMPILER}
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build_test:
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tags:
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@ -17,13 +15,18 @@ build_test:
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script:
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- git clone ${SPACK_REPO} -b ${SPACK_BRANCH}
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- . "./spack/share/spack/setup-env.sh"
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- source /opt/psi/config/profile.bash
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- module load git-lfs
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- spack clean -a # Make sure spack doesn't have any caches left
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- spack env activate --without-view env/merlin/${SPACK_PCKG}
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- spack install -j ${MAX_JOB_NB} --add git-lfs ^go@1.18
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- spack develop ${SPACK_SPEC}
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- rm -rf /scratch/${USER}/spack-dev/${SPACK_PCKG} # Remove previous packages
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- spack uninstall -Ray
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- SPACK_PCKG_LOWERCASE=$(echo "${SPACK_PCKG,,}")
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- if [[ "$SPACK_PCKG_LOWERCASE" == "hiqsimulator" ]]; then
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- SPACK_PCKG_LOWERCASE="py-$SPACK_PCKG_LOWERCASE"
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- fi
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- spack env activate --without-view env/$(spack arch -o)/${SPACK_PCKG_LOWERCASE}
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- spack develop --path /scratch/\$user/spack-dev/${SPACK_PCKG} --force ${SPACK_PCKG_LOWERCASE}@${SPACK_PCKG_VERSION}
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- spack install -j ${MAX_JOB_NB}
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- spack load ${SPACK_SPEC}
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- cd env/merlin/${SPACK_PCKG}/${SPACK_PCKG}
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- ls -la
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- spack load
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# - JOB_ID=$(sbatch --parsable ../test/run.slurm)
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# - cat slurm-${JOB_ID}.out
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796
env/merlin/all/packages/cp2k/package.py
vendored
796
env/merlin/all/packages/cp2k/package.py
vendored
@ -1,796 +0,0 @@
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# Copyright 2013-2022 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 copy
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import os
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import os.path
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import spack.util.environment
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from spack.package import *
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class Cp2k(MakefilePackage, CudaPackage):
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"""CP2K is a quantum chemistry and solid state physics software package
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that can perform atomistic simulations of solid state, liquid, molecular,
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periodic, material, crystal, and biological systems
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"""
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homepage = "https://www.cp2k.org"
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url = "https://github.com/cp2k/cp2k/releases/download/v3.0.0/cp2k-3.0.tar.bz2"
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git = "https://github.com/cp2k/cp2k.git"
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list_url = "https://github.com/cp2k/cp2k/releases"
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maintainers = ["dev-zero"]
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version("2022.1", sha256="2c34f1a7972973c62d471cd35856f444f11ab22f2ff930f6ead20f3454fd228b")
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version("9.1", sha256="fedb4c684a98ad857cd49b69a3ae51a73f85a9c36e9cb63e3b02320c74454ce6")
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version("8.2", sha256="2e24768720efed1a5a4a58e83e2aca502cd8b95544c21695eb0de71ed652f20a")
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version("8.1", sha256="7f37aead120730234a60b2989d0547ae5e5498d93b1e9b5eb548c041ee8e7772")
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version("7.1", sha256="ccd711a09a426145440e666310dd01cc5772ab103493c4ae6a3470898cd0addb")
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version("6.1", sha256="af803558e0a6b9e9d9ce8a3ab955ba32bacd179922455424e061c82c9fefa34b")
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version("5.1", sha256="e23613b593354fa82e0b8410e17d94c607a0b8c6d9b5d843528403ab09904412")
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version("4.1", sha256="4a3e4a101d8a35ebd80a9e9ecb02697fb8256364f1eccdbe4e5a85d31fe21343")
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version("3.0", sha256="1acfacef643141045b7cbade7006f9b7538476d861eeecd9658c9e468dc61151")
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version("master", branch="master", submodules="True")
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variant("mpi", default=True, description="Enable MPI support")
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variant("openmp", default=True, description="Enable OpenMP support")
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variant(
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"smm",
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default="libxsmm",
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values=("libxsmm", "libsmm", "blas"),
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description="Library for small matrix multiplications",
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)
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variant("plumed", default=False, description="Enable PLUMED support")
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variant(
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"libint", default=True, description="Use libint, required for HFX (and possibly others)"
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)
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variant("libxc", default=True, description="Support additional functionals via libxc")
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variant(
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"pexsi",
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default=False,
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description=("Enable the alternative PEXSI method" "for density matrix evaluation"),
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)
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variant(
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"elpa", default=False, description="Enable optimised diagonalisation routines from ELPA"
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)
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variant(
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"sirius",
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default=False,
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description=("Enable planewave electronic structure" " calculations via SIRIUS"),
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)
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variant("cosma", default=False, description="Use COSMA for p?gemm")
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variant(
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"libvori",
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default=False,
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description=("Enable support for Voronoi integration" " and BQB compression"),
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)
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variant("spglib", default=False, description="Enable support for spglib")
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with when("+cuda"):
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variant(
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"cuda_arch_35_k20x",
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default=False,
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description=(
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"CP2K (resp. DBCSR) has specific parameter sets for"
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" different GPU models. Enable this when building"
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" with cuda_arch=35 for a K20x instead of a K40"
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),
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)
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variant(
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"cuda_fft",
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default=False,
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description=("Use CUDA also for FFTs in the PW part of CP2K"),
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)
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variant(
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"cuda_blas",
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default=False,
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when="@:7", # req in CP2K v8+
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description=("Use CUBLAS for general matrix operations in DBCSR"),
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)
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HFX_LMAX_RANGE = range(4, 8)
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variant(
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"lmax",
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description="Maximum supported angular momentum (HFX and others)",
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default="5",
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values=[str(x) for x in HFX_LMAX_RANGE],
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multi=False,
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)
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depends_on("python", type="build")
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depends_on("python@3:", when="@8:", type="build")
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depends_on("blas")
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depends_on("lapack")
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depends_on("fftw-api@3")
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# Force openmp propagation on some providers of blas / fftw-api
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with when("+openmp"):
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depends_on("fftw+openmp", when="^fftw")
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depends_on("amdfftw+openmp", when="^amdfftw")
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depends_on("cray-fftw+openmp", when="^cray-fftw")
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depends_on("openblas threads=openmp", when="^openblas")
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# The Cray compiler wrappers will automatically add libsci_mp with
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# -fopenmp. Since CP2K unconditionally links blas/lapack/scalapack
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# we have to be consistent.
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depends_on("cray-libsci+openmp", when="^cray-libsci")
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with when("smm=libxsmm"):
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depends_on("libxsmm@1.17:~header-only", when="@9.1:")
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# require libxsmm-1.11+ since 1.10 can leak file descriptors in Fortran
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depends_on("libxsmm@1.11:~header-only", when="@:8.9")
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# use pkg-config (support added in libxsmm-1.10) to link to libxsmm
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depends_on("pkgconfig", type="build")
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# please set variants: smm=blas by configuring packages.yaml or install
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# cp2k with option smm=blas on aarch64
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conflicts("target=aarch64:", msg="libxsmm is not available on arm")
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with when("+libint"):
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# ... and in CP2K 7.0+ for linking to libint2
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depends_on("pkgconfig", type="build", when="@7.0:")
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# libint & libxc are always statically linked
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depends_on("libint@1.1.4:1.2", when="@3.0:6.9")
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for lmax in HFX_LMAX_RANGE:
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# libint2 can be linked dynamically again
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depends_on(
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"libint@2.6.0:+fortran tune=cp2k-lmax-{0}".format(lmax),
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when="@7.0: lmax={0}".format(lmax),
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)
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with when("+libxc"):
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depends_on("pkgconfig", type="build", when="@7.0:")
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depends_on("libxc@2.2.2:3", when="@:5", type="build")
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depends_on("libxc@4.0.3:4", when="@6.0:6.9", type="build")
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depends_on("libxc@4.0.3:4", when="@7.0:8.1")
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depends_on("libxc@5.1.3:5.1", when="@8.2:8")
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depends_on("libxc@5.1.7:5.1", when="@9:")
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with when("+mpi"):
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depends_on("mpi@2:")
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depends_on("scalapack")
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with when("+cosma"):
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depends_on("cosma+scalapack")
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depends_on("cosma@2.5.1:", when="@9:")
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depends_on("cosma+cuda", when="+cuda")
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conflicts("~mpi")
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# COSMA support was introduced in 8+
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conflicts("@:7")
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with when("+elpa"):
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conflicts("~mpi", msg="elpa requires MPI")
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depends_on("elpa+openmp", when="+openmp")
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depends_on("elpa~openmp", when="~openmp")
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depends_on("elpa@2011.12:2016.13", when="@:5")
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depends_on("elpa@2011.12:2017.11", when="@6.0:6")
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depends_on("elpa@2018.05:2020.11.001", when="@7.0:8.2")
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depends_on("elpa@2021.05:", when="@8.3:")
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depends_on("elpa@2021.11.001:", when="@9.1:")
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with when("+plumed"):
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depends_on("plumed+shared")
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depends_on("plumed+mpi", when="+mpi")
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depends_on("plumed~mpi", when="~mpi")
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||||
# while we link statically against PEXSI, its own deps may be linked in
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# dynamically, therefore can't set this as pure build-type dependency.
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with when("+pexsi"):
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conflicts("~mpi", msg="pexsi requires MPI")
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depends_on("pexsi+fortran@0.9.0:0.9", when="@:4")
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depends_on("pexsi+fortran@0.10.0:", when="@5.0:")
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# only OpenMP should be consistently used, all other common things
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||||
# like ELPA, SCALAPACK are independent and Spack will ensure that
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||||
# a consistent/compatible combination is pulled into the dependency graph.
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with when("+sirius"):
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||||
depends_on("sirius+fortran+shared")
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depends_on("sirius+openmp", when="+openmp")
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||||
depends_on("sirius~openmp", when="~openmp")
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||||
depends_on("sirius@:6", when="@:7")
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||||
depends_on("sirius@7.0.0:7.0", when="@8:8.2")
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depends_on("sirius@7.2", when="@8.3:8.9")
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||||
depends_on("sirius@7.3:", when="@9.1")
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conflicts("~mpi")
|
||||
# sirius support was introduced in 7+
|
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conflicts("@:6")
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||||
|
||||
with when("+libvori"):
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depends_on("libvori@201219:", when="@8.1", type="build")
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||||
depends_on("libvori@210412:", when="@8.2:", type="build")
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||||
# libvori support was introduced in 8+
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conflicts("@:7")
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||||
|
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# the bundled libcusmm uses numpy in the parameter prediction (v7+)
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# which is written using Python 3
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depends_on("py-numpy", when="@7:+cuda", type="build")
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||||
depends_on("python@3.6:", when="@7:+cuda", type="build")
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||||
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||||
depends_on("spglib", when="+spglib")
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||||
# Apparently cp2k@4.1 needs an "experimental" version of libwannier.a
|
||||
# which is only available contacting the developer directly. See INSTALL
|
||||
# in the stage of cp2k@4.1
|
||||
depends_on("wannier90", when="@3.0+mpi", type="build")
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||||
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||||
# CP2K needs compiler specific compilation flags, e.g. optflags
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conflicts("%apple-clang")
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||||
conflicts("%clang")
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||||
conflicts("%nag")
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||||
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||||
conflicts("~openmp", when="@8:", msg="Building without OpenMP is not supported in CP2K 8+")
|
||||
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||||
# We only support specific cuda_archs for which we have parameter files
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# for optimal kernels. Note that we don't override the cuda_archs property
|
||||
# from the parent class, since the parent class defines constraints for all
|
||||
# versions. Instead just mark all unsupported cuda archs as conflicting.
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dbcsr_cuda_archs = ("35", "37", "60", "70")
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||||
cuda_msg = "cp2k only supports cuda_arch {0}".format(dbcsr_cuda_archs)
|
||||
|
||||
for arch in CudaPackage.cuda_arch_values:
|
||||
if arch not in dbcsr_cuda_archs:
|
||||
conflicts("+cuda", when="cuda_arch={0}".format(arch), msg=cuda_msg)
|
||||
|
||||
conflicts("+cuda", when="cuda_arch=none", msg=cuda_msg)
|
||||
|
||||
# Fix 2- and 3-center integral calls to libint
|
||||
patch(
|
||||
"https://github.com/cp2k/cp2k/commit/5eaf864ed2bd21fb1b05a9173bb77a815ad4deda.patch?full_index=1",
|
||||
sha256="3617abb877812c4b933f601438c70f95e21c6161bea177277b1d4125fd1c0bf9",
|
||||
when="@8.2",
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||||
)
|
||||
|
||||
@property
|
||||
def makefile_architecture(self):
|
||||
return "{0.architecture}-{0.compiler.name}".format(self.spec)
|
||||
|
||||
@property
|
||||
def makefile_version(self):
|
||||
return "{prefix}{suffix}".format(
|
||||
prefix="p" if "+mpi" in self.spec else "s",
|
||||
suffix="smp" if "+openmp" in self.spec else "opt",
|
||||
)
|
||||
|
||||
@property
|
||||
def makefile(self):
|
||||
makefile_basename = ".".join([self.makefile_architecture, self.makefile_version])
|
||||
return join_path("arch", makefile_basename)
|
||||
|
||||
@property
|
||||
def archive_files(self):
|
||||
return [join_path(self.stage.source_path, self.makefile)]
|
||||
|
||||
def edit(self, spec, prefix):
|
||||
pkgconf = which("pkg-config")
|
||||
|
||||
if "^fftw" in spec:
|
||||
fftw = spec["fftw:openmp" if "+openmp" in spec else "fftw"]
|
||||
fftw_header_dir = fftw.headers.directories[0]
|
||||
elif "^amdfftw" in spec:
|
||||
fftw = spec["amdfftw:openmp" if "+openmp" in spec else "amdfftw"]
|
||||
fftw_header_dir = fftw.headers.directories[0]
|
||||
elif "^intel-mkl" in spec:
|
||||
fftw = spec["intel-mkl"]
|
||||
fftw_header_dir = fftw.headers.directories[0] + "/fftw"
|
||||
elif "^intel-oneapi-mkl" in spec:
|
||||
fftw = spec["intel-oneapi-mkl"]
|
||||
fftw_header_dir = fftw.headers.directories[0] + "/fftw"
|
||||
elif "^intel-parallel-studio+mkl" in spec:
|
||||
fftw = spec["intel-parallel-studio"]
|
||||
fftw_header_dir = "<NOTFOUND>"
|
||||
for incdir in [join_path(f, "fftw") for f in fftw.headers.directories]:
|
||||
if os.path.exists(incdir):
|
||||
fftw_header_dir = incdir
|
||||
break
|
||||
elif "^cray-fftw" in spec:
|
||||
fftw = spec["cray-fftw"]
|
||||
fftw_header_dir = fftw.headers.directories[0]
|
||||
else:
|
||||
fftw = spec["intel-oneapi-mkl"]
|
||||
fftw_header_dir = fftw.headers.directories[0] + "/fftw"
|
||||
|
||||
|
||||
optimization_flags = {
|
||||
"gcc": [
|
||||
"-O2",
|
||||
"-funroll-loops",
|
||||
"-ftree-vectorize",
|
||||
],
|
||||
"intel": [
|
||||
"-O2",
|
||||
"-pc64",
|
||||
"-unroll",
|
||||
],
|
||||
"oneapi": [
|
||||
"-O2",
|
||||
"-pc64",
|
||||
"-unroll",
|
||||
],
|
||||
"pgi": ["-fast"],
|
||||
"nvhpc": ["-fast"],
|
||||
"cce": ["-O2"],
|
||||
"xl": ["-O3"],
|
||||
"aocc": ["-O1"],
|
||||
}
|
||||
|
||||
dflags = ["-DNDEBUG"]
|
||||
cppflags = [
|
||||
"-D__FFTW3",
|
||||
"-I{0}".format(fftw_header_dir),
|
||||
]
|
||||
|
||||
if "^mpi@3:" in spec:
|
||||
cppflags.append("-D__MPI_VERSION=3")
|
||||
elif "^mpi@2:" in spec:
|
||||
cppflags.append("-D__MPI_VERSION=2")
|
||||
|
||||
cflags = optimization_flags[self.spec.compiler.name][:]
|
||||
cxxflags = optimization_flags[self.spec.compiler.name][:]
|
||||
fcflags = optimization_flags[self.spec.compiler.name][:]
|
||||
nvflags = ["-O3"]
|
||||
ldflags = []
|
||||
libs = []
|
||||
gpuver = ""
|
||||
|
||||
if "%intel" or "%oneapi" in spec:
|
||||
cflags.append("-fp-model precise")
|
||||
cxxflags.append("-fp-model precise")
|
||||
fcflags += [
|
||||
"-fp-model precise",
|
||||
"-heap-arrays 64",
|
||||
"-g",
|
||||
"-traceback",
|
||||
]
|
||||
elif "%gcc" in spec:
|
||||
fcflags += [
|
||||
"-ffree-form",
|
||||
"-ffree-line-length-none",
|
||||
"-ggdb", # make sure we get proper Fortran backtraces
|
||||
]
|
||||
elif "%aocc" in spec:
|
||||
fcflags += [
|
||||
"-ffree-form",
|
||||
"-Mbackslash",
|
||||
]
|
||||
elif "%pgi" in spec or "%nvhpc" in spec:
|
||||
fcflags += ["-Mfreeform", "-Mextend"]
|
||||
elif "%cce" in spec:
|
||||
fcflags += ["-emf", "-ffree", "-hflex_mp=strict"]
|
||||
elif "%xl" in spec:
|
||||
fcflags += ["-qpreprocess", "-qstrict", "-q64"]
|
||||
ldflags += ["-Wl,--allow-multiple-definition"]
|
||||
|
||||
if "%gcc@10: +mpi" in spec and spec["mpi"].name in ["mpich", "cray-mpich"]:
|
||||
fcflags += [
|
||||
"-fallow-argument-mismatch"
|
||||
] # https://github.com/pmodels/mpich/issues/4300
|
||||
|
||||
if "+openmp" in spec:
|
||||
cflags.append(self.compiler.openmp_flag)
|
||||
cxxflags.append(self.compiler.openmp_flag)
|
||||
fcflags.append(self.compiler.openmp_flag)
|
||||
ldflags.append(self.compiler.openmp_flag)
|
||||
nvflags.append('-Xcompiler="{0}"'.format(self.compiler.openmp_flag))
|
||||
elif "%cce" in spec: # Cray enables OpenMP by default
|
||||
cflags += ["-hnoomp"]
|
||||
cxxflags += ["-hnoomp"]
|
||||
fcflags += ["-hnoomp"]
|
||||
ldflags += ["-hnoomp"]
|
||||
|
||||
if "@7:" in spec: # recent versions of CP2K use C++14 CUDA code
|
||||
cxxflags.append(self.compiler.cxx14_flag)
|
||||
nvflags.append(self.compiler.cxx14_flag)
|
||||
|
||||
ldflags.append(fftw.libs.search_flags)
|
||||
|
||||
if "superlu-dist@4.3" in spec:
|
||||
ldflags.insert(0, "-Wl,--allow-multiple-definition")
|
||||
|
||||
if "+plumed" in self.spec:
|
||||
dflags.extend(["-D__PLUMED2"])
|
||||
cppflags.extend(["-D__PLUMED2"])
|
||||
libs.extend(
|
||||
[join_path(self.spec["plumed"].prefix.lib, "libplumed.{0}".format(dso_suffix))]
|
||||
)
|
||||
|
||||
cc = spack_cc if "~mpi" in spec else spec["mpi"].mpicc
|
||||
cxx = spack_cxx if "~mpi" in spec else spec["mpi"].mpicxx
|
||||
fc = spack_fc if "~mpi" in spec else spec["mpi"].mpifc
|
||||
|
||||
# Intel
|
||||
if "%intel" or "%oneapi" in spec:
|
||||
cppflags.extend(
|
||||
[
|
||||
"-D__INTEL",
|
||||
"-D__HAS_ISO_C_BINDING",
|
||||
"-D__USE_CP2K_TRACE",
|
||||
]
|
||||
)
|
||||
fcflags.extend(["-diag-disable 8290,8291,10010,10212,11060", "-free", "-fpp"])
|
||||
|
||||
# FFTW, LAPACK, BLAS
|
||||
lapack = spec["lapack"].libs
|
||||
blas = spec["blas"].libs
|
||||
ldflags.append((lapack + blas).search_flags)
|
||||
libs.extend([str(x) for x in (fftw.libs, lapack, blas)])
|
||||
|
||||
if any(
|
||||
p in spec for p in ("^intel-mkl", "^intel-parallel-studio+mkl", "^intel-oneapi-mkl")
|
||||
):
|
||||
cppflags += ["-D__MKL"]
|
||||
elif "^accelerate" in spec:
|
||||
cppflags += ["-D__ACCELERATE"]
|
||||
|
||||
if "+cosma" in spec:
|
||||
# add before ScaLAPACK to override the p?gemm symbols
|
||||
cosma = spec["cosma"].libs
|
||||
ldflags.append(cosma.search_flags)
|
||||
libs.extend(cosma)
|
||||
|
||||
# MPI
|
||||
if "+mpi" in spec:
|
||||
cppflags.extend(["-D__parallel", "-D__SCALAPACK"])
|
||||
|
||||
if "^intel-oneapi-mpi" in spec:
|
||||
mpi = [join_path(spec["intel-oneapi-mpi"].libs.directories[0], "libmpicxx.so")]
|
||||
else:
|
||||
mpi = spec["mpi:cxx"].libs
|
||||
|
||||
# while intel-mkl has a mpi variant and adds the scalapack
|
||||
# libs to its libs, intel-oneapi-mkl does not.
|
||||
if "^intel-oneapi-mkl" in spec:
|
||||
mpi_impl = "openmpi" if "^openmpi" in spec else "intelmpi"
|
||||
scalapack = [
|
||||
join_path(
|
||||
spec["intel-oneapi-mkl"].libs.directories[0], "libmkl_scalapack_lp64.so"
|
||||
),
|
||||
join_path(
|
||||
spec["intel-oneapi-mkl"].libs.directories[0],
|
||||
"libmkl_blacs_{0}_lp64.so".format(mpi_impl),
|
||||
),
|
||||
]
|
||||
else:
|
||||
scalapack = spec["scalapack"].libs
|
||||
ldflags.append(scalapack.search_flags)
|
||||
|
||||
libs.extend(scalapack)
|
||||
libs.extend(mpi)
|
||||
libs.extend(self.compiler.stdcxx_libs)
|
||||
|
||||
if "wannier90" in spec:
|
||||
cppflags.append("-D__WANNIER90")
|
||||
wannier = join_path(spec["wannier90"].libs.directories[0], "libwannier.a")
|
||||
libs.append(wannier)
|
||||
|
||||
if "+libint" in spec:
|
||||
cppflags += ["-D__LIBINT"]
|
||||
|
||||
if "@:6.9" in spec:
|
||||
cppflags += [
|
||||
"-D__LIBINT_MAX_AM=6",
|
||||
"-D__LIBDERIV_MAX_AM1=5",
|
||||
]
|
||||
|
||||
# libint-1.x.y has to be linked statically to work around
|
||||
# inconsistencies in its Fortran interface definition
|
||||
# (short-int vs int) which otherwise causes segfaults at
|
||||
# runtime due to wrong offsets into the shared library
|
||||
# symbols.
|
||||
libs.extend(
|
||||
[
|
||||
join_path(spec["libint"].libs.directories[0], "libderiv.a"),
|
||||
join_path(spec["libint"].libs.directories[0], "libint.a"),
|
||||
]
|
||||
)
|
||||
else:
|
||||
fcflags += pkgconf("--cflags", "libint2", output=str).split()
|
||||
libs += pkgconf("--libs", "libint2", output=str).split()
|
||||
|
||||
if "+libxc" in spec:
|
||||
cppflags += ["-D__LIBXC"]
|
||||
|
||||
if "@:6.9" in spec:
|
||||
libxc = spec["libxc:fortran,static"]
|
||||
cppflags += [libxc.headers.cpp_flags]
|
||||
ldflags.append(libxc.libs.search_flags)
|
||||
libs.append(str(libxc.libs))
|
||||
else:
|
||||
fcflags += pkgconf("--cflags", "libxcf03", output=str).split()
|
||||
# some Fortran functions seem to be direct wrappers of the
|
||||
# C functions such that we get a direct dependency on them,
|
||||
# requiring `-lxc` to be present in addition to `-lxcf03`
|
||||
libs += pkgconf("--libs", "libxcf03", "libxc", output=str).split()
|
||||
|
||||
if "+pexsi" in spec:
|
||||
cppflags.append("-D__LIBPEXSI")
|
||||
fcflags.append("-I" + join_path(spec["pexsi"].prefix, "fortran"))
|
||||
libs.extend(
|
||||
[
|
||||
join_path(spec["pexsi"].libs.directories[0], "libpexsi.a"),
|
||||
join_path(spec["superlu-dist"].libs.directories[0], "libsuperlu_dist.a"),
|
||||
join_path(
|
||||
spec["parmetis"].libs.directories[0], "libparmetis.{0}".format(dso_suffix)
|
||||
),
|
||||
join_path(
|
||||
spec["metis"].libs.directories[0], "libmetis.{0}".format(dso_suffix)
|
||||
),
|
||||
]
|
||||
)
|
||||
|
||||
if "+elpa" in spec:
|
||||
elpa = spec["elpa"]
|
||||
elpa_suffix = "_openmp" if "+openmp" in elpa else ""
|
||||
elpa_incdir = elpa.headers.directories[0]
|
||||
|
||||
fcflags += ["-I{0}".format(join_path(elpa_incdir, "modules"))]
|
||||
|
||||
# Currently AOCC support only static libraries of ELPA
|
||||
if "%aocc" in spec:
|
||||
libs.append(
|
||||
join_path(
|
||||
elpa.prefix.lib, ("libelpa{elpa_suffix}.a".format(elpa_suffix=elpa_suffix))
|
||||
)
|
||||
)
|
||||
else:
|
||||
libs.append(
|
||||
join_path(
|
||||
elpa.libs.directories[0],
|
||||
(
|
||||
"libelpa{elpa_suffix}.{dso_suffix}".format(
|
||||
elpa_suffix=elpa_suffix, dso_suffix=dso_suffix
|
||||
)
|
||||
),
|
||||
)
|
||||
)
|
||||
|
||||
if spec.satisfies("@:4"):
|
||||
if elpa.satisfies("@:2014.5"):
|
||||
cppflags.append("-D__ELPA")
|
||||
elif elpa.satisfies("@2014.6:2015.10"):
|
||||
cppflags.append("-D__ELPA2")
|
||||
else:
|
||||
cppflags.append("-D__ELPA3")
|
||||
else:
|
||||
cppflags.append(
|
||||
"-D__ELPA={0}{1:02d}".format(elpa.version[0], int(elpa.version[1]))
|
||||
)
|
||||
fcflags += ["-I{0}".format(join_path(elpa_incdir, "elpa"))]
|
||||
|
||||
if "+cuda" in spec and "+cuda" in elpa:
|
||||
cppflags += ["-D__ELPA_NVIDIA_GPU"]
|
||||
|
||||
if spec.satisfies("+sirius"):
|
||||
sirius = spec["sirius"]
|
||||
cppflags.append("-D__SIRIUS")
|
||||
fcflags += ["-I{0}".format(sirius.prefix.include.sirius)]
|
||||
libs += list(sirius.libs)
|
||||
|
||||
if spec.satisfies("+cuda"):
|
||||
libs += [
|
||||
"-L{}".format(spec["cuda"].libs.directories[0]),
|
||||
"-L{}/stubs".format(spec["cuda"].libs.directories[0]),
|
||||
"-lcuda",
|
||||
"-lcudart",
|
||||
"-lnvrtc",
|
||||
"-lstdc++",
|
||||
]
|
||||
|
||||
if spec.satisfies("@9:"):
|
||||
acc_compiler_var = "OFFLOAD_CC"
|
||||
acc_flags_var = "OFFLOAD_FLAGS"
|
||||
cppflags += [
|
||||
"-D__DBCSR_ACC",
|
||||
"-D__GRID_CUDA",
|
||||
"-DOFFLOAD_TARGET=cuda",
|
||||
]
|
||||
libs += ["-lcublas"]
|
||||
else:
|
||||
acc_compiler_var = "NVCC"
|
||||
acc_flags_var = "NVFLAGS"
|
||||
cppflags += ["-D__ACC"]
|
||||
if spec.satisfies("+cuda_blas"):
|
||||
cppflags += ["-D__DBCSR_ACC=2"]
|
||||
libs += ["-lcublas"]
|
||||
else:
|
||||
cppflags += ["-D__DBCSR_ACC"]
|
||||
|
||||
if spec.satisfies("+cuda_fft"):
|
||||
cppflags += ["-D__PW_CUDA"]
|
||||
libs += ["-lcufft", "-lcublas"]
|
||||
|
||||
cuda_arch = spec.variants["cuda_arch"].value[0]
|
||||
if cuda_arch:
|
||||
gpuver = {
|
||||
"35": "K40",
|
||||
"37": "K80",
|
||||
"60": "P100",
|
||||
"70": "V100",
|
||||
}[cuda_arch]
|
||||
|
||||
if cuda_arch == "35" and spec.satisfies("+cuda_arch_35_k20x"):
|
||||
gpuver = "K20X"
|
||||
|
||||
if "smm=libsmm" in spec:
|
||||
lib_dir = join_path("lib", self.makefile_architecture, self.makefile_version)
|
||||
mkdirp(lib_dir)
|
||||
try:
|
||||
copy(env["LIBSMM_PATH"], join_path(lib_dir, "libsmm.a"))
|
||||
except KeyError:
|
||||
raise KeyError(
|
||||
"Point environment variable LIBSMM_PATH to "
|
||||
"the absolute path of the libsmm.a file"
|
||||
)
|
||||
except IOError:
|
||||
raise IOError(
|
||||
"The file LIBSMM_PATH pointed to does not "
|
||||
"exist. Note that it must be absolute path."
|
||||
)
|
||||
cppflags.extend(
|
||||
[
|
||||
"-D__HAS_smm_dnn",
|
||||
"-D__HAS_smm_vec",
|
||||
]
|
||||
)
|
||||
libs.append("-lsmm")
|
||||
|
||||
elif "smm=libxsmm" in spec:
|
||||
cppflags += ["-D__LIBXSMM"]
|
||||
cppflags += pkgconf("--cflags-only-other", "libxsmmf", output=str).split()
|
||||
fcflags += pkgconf("--cflags-only-I", "libxsmmf", output=str).split()
|
||||
libs += pkgconf("--libs", "libxsmmf", output=str).split()
|
||||
|
||||
if "+libvori" in spec:
|
||||
cppflags += ["-D__LIBVORI"]
|
||||
libvori = spec["libvori"].libs
|
||||
ldflags += [libvori.search_flags]
|
||||
libs += libvori
|
||||
libs += ["-lstdc++"]
|
||||
|
||||
if "+spglib" in spec:
|
||||
cppflags += ["-D__SPGLIB"]
|
||||
spglib = spec["spglib"].libs
|
||||
ldflags += [spglib.search_flags]
|
||||
libs += spglib
|
||||
|
||||
dflags.extend(cppflags)
|
||||
cflags.extend(cppflags)
|
||||
cxxflags.extend(cppflags)
|
||||
fcflags.extend(cppflags)
|
||||
nvflags.extend(cppflags)
|
||||
|
||||
with open(self.makefile, "w") as mkf:
|
||||
if "+plumed" in spec:
|
||||
mkf.write(
|
||||
"# include Plumed.inc as recommended by"
|
||||
"PLUMED to include libraries and flags"
|
||||
)
|
||||
mkf.write("include {0}\n".format(spec["plumed"].package.plumed_inc))
|
||||
|
||||
mkf.write("\n# COMPILER, LINKER, TOOLS\n\n")
|
||||
mkf.write(
|
||||
"FC = {0}\n" "CC = {1}\n" "CXX = {2}\n" "LD = {3}\n".format(fc, cc, cxx, fc)
|
||||
)
|
||||
|
||||
if "%intel" in spec:
|
||||
intel_bin_dir = ancestor(self.compiler.cc)
|
||||
# CPP is a commented command in Intel arch of CP2K
|
||||
# This is the hack through which cp2k developers avoid doing :
|
||||
#
|
||||
# ${CPP} <file>.F > <file>.f90
|
||||
#
|
||||
# and use `-fpp` instead
|
||||
mkf.write("CPP = # {0} -P\n".format(spack_cc))
|
||||
mkf.write("AR = {0}/xiar -r\n".format(intel_bin_dir))
|
||||
else:
|
||||
mkf.write("CPP = # {0} -E\n".format(spack_cc))
|
||||
mkf.write("AR = ar -r\n")
|
||||
|
||||
if "+cuda" in spec:
|
||||
mkf.write(
|
||||
"{0} = {1}\n".format(
|
||||
acc_compiler_var, join_path(spec["cuda"].prefix, "bin", "nvcc")
|
||||
)
|
||||
)
|
||||
|
||||
# Write compiler flags to file
|
||||
def fflags(var, lst):
|
||||
return "{0} = {1}\n\n".format(var, " \\\n\t".join(lst))
|
||||
|
||||
mkf.write("\n# FLAGS & LIBRARIES\n")
|
||||
mkf.write(fflags("DFLAGS", dflags))
|
||||
mkf.write(fflags("CPPFLAGS", cppflags))
|
||||
mkf.write(fflags("CFLAGS", cflags))
|
||||
mkf.write(fflags("CXXFLAGS", cxxflags))
|
||||
if "+cuda" in spec:
|
||||
mkf.write(fflags(acc_flags_var, nvflags))
|
||||
mkf.write(fflags("FCFLAGS", fcflags))
|
||||
mkf.write(fflags("LDFLAGS", ldflags))
|
||||
mkf.write(fflags("LIBS", libs))
|
||||
|
||||
if "%intel" or "%oneapi" in spec:
|
||||
mkf.write(fflags("LDFLAGS_C", ldflags + ["-nofor-main"]))
|
||||
|
||||
mkf.write("# CP2K-specific flags\n\n")
|
||||
mkf.write("GPUVER = {0}\n".format(gpuver))
|
||||
mkf.write("DATA_DIR = {0}\n".format(self.prefix.share.data))
|
||||
|
||||
@property
|
||||
def build_directory(self):
|
||||
build_dir = self.stage.source_path
|
||||
|
||||
if self.spec.satisfies("@:6"):
|
||||
# prior to version 7.1 was the Makefile located in makefiles/
|
||||
build_dir = join_path(build_dir, "makefiles")
|
||||
|
||||
return build_dir
|
||||
|
||||
@property
|
||||
def build_targets(self):
|
||||
return [
|
||||
"ARCH={0}".format(self.makefile_architecture),
|
||||
"VERSION={0}".format(self.makefile_version),
|
||||
]
|
||||
|
||||
def build(self, spec, prefix):
|
||||
if "+cuda" in spec and len(spec.variants["cuda_arch"].value) > 1:
|
||||
raise InstallError("cp2k supports only one cuda_arch at a time")
|
||||
|
||||
# Apparently the Makefile bases its paths on PWD
|
||||
# so we need to set PWD = self.build_directory
|
||||
with spack.util.environment.set_env(PWD=self.build_directory):
|
||||
super(Cp2k, self).build(spec, prefix)
|
||||
|
||||
with working_dir(self.build_directory):
|
||||
make("libcp2k", *self.build_targets)
|
||||
|
||||
def install(self, spec, prefix):
|
||||
exe_dir = join_path("exe", self.makefile_architecture)
|
||||
lib_dir = join_path("lib", self.makefile_architecture, self.makefile_version)
|
||||
|
||||
install_tree(exe_dir, self.prefix.bin)
|
||||
install_tree("data", self.prefix.share.data)
|
||||
install_tree(lib_dir, self.prefix.lib)
|
||||
|
||||
mkdirp(self.prefix.include)
|
||||
install("src/start/libcp2k.h", join_path(self.prefix.include, "libcp2k.h"))
|
||||
|
||||
@run_after("install")
|
||||
def fix_package_config(self):
|
||||
"""
|
||||
Default build procedure generates libcp2k.pc with invalid paths,
|
||||
because they are collected from temporary directory.
|
||||
|
||||
Ignoring invalid paths, most library-related switches are correct
|
||||
except for fftw and openblas.
|
||||
|
||||
This procedure is appending two missing switches (tested with GROMACS 2022.2 + CP2K).
|
||||
|
||||
In case such approach causes issues in the future, it might be necessary
|
||||
to generate and override entire libcp2k.pc.
|
||||
"""
|
||||
if self.spec.satisfies("@9.1:"):
|
||||
with open(join_path(self.prefix.lib.pkgconfig, "libcp2k.pc"), "r+") as handle:
|
||||
content = handle.read().rstrip()
|
||||
|
||||
content += " " + self.spec["blas"].libs.ld_flags
|
||||
content += " " + self.spec["lapack"].libs.ld_flags
|
||||
content += " " + self.spec["fftw-api"].libs.ld_flags
|
||||
|
||||
if "^fftw+openmp" in self.spec:
|
||||
content += " -lfftw3_omp"
|
||||
|
||||
content += "\n"
|
||||
|
||||
handle.seek(0)
|
||||
handle.write(content)
|
||||
|
||||
def check(self):
|
||||
data_dir = join_path(self.stage.source_path, "data")
|
||||
|
||||
# CP2K < 7 still uses $PWD to detect the current working dir
|
||||
# and Makefile is in a subdir, account for both facts here:
|
||||
with spack.util.environment.set_env(CP2K_DATA_DIR=data_dir, PWD=self.build_directory):
|
||||
with working_dir(self.build_directory):
|
||||
make("test", *self.build_targets)
|
||||
2
env/merlin/all/repo.yaml
vendored
2
env/merlin/all/repo.yaml
vendored
@ -1,2 +0,0 @@
|
||||
repo:
|
||||
namespace: all
|
||||
661
env/merlin/all/spack.yaml
vendored
661
env/merlin/all/spack.yaml
vendored
@ -1,661 +0,0 @@
|
||||
spack:
|
||||
concretizer:
|
||||
unify: when_possible
|
||||
definitions:
|
||||
- Compilers: &Compilers
|
||||
- '%clang'
|
||||
- '%dpcpp'
|
||||
- '%gcc'
|
||||
- '%intel'
|
||||
- '%nvhpc'
|
||||
- '%oneapi'
|
||||
- '%pgi'
|
||||
- Batchsystem_pckgs: &Batchsystem_pckgs
|
||||
- slurm
|
||||
- Compiler_pckgs: &Compiler_pckgs
|
||||
- atlas
|
||||
- clapack
|
||||
- boost
|
||||
- clhep
|
||||
- eigen
|
||||
- geant4
|
||||
- googletest
|
||||
- gsl
|
||||
- intel-oneapi-mpi
|
||||
- kokkos
|
||||
- libint
|
||||
- libxc
|
||||
- libxsmm
|
||||
- mpich
|
||||
- openblas
|
||||
- openmpi
|
||||
- root
|
||||
- superlu
|
||||
- vtk
|
||||
- Cuda_pckgs: &Cuda_pckgs
|
||||
- cuda
|
||||
- EM_pckgs: &EM_pckgs
|
||||
- cistem
|
||||
- ctffind
|
||||
- motioncor2
|
||||
- relion
|
||||
- unblur
|
||||
- Librairies_pckgs: &Librairies_pckgs
|
||||
- alsa-lib
|
||||
- gdrcopy
|
||||
- giflib
|
||||
- gmp
|
||||
- hwloc
|
||||
- isl
|
||||
- knem
|
||||
- libtasn1
|
||||
- mpc
|
||||
- mpfr
|
||||
- nettle
|
||||
- pmix
|
||||
- ucx
|
||||
- udunits
|
||||
- wxwidgets
|
||||
- x264
|
||||
- zlib
|
||||
- MX_pckgs: &MX_pckgs
|
||||
- cbflib
|
||||
- lz4
|
||||
- openbabel
|
||||
- visit
|
||||
- HDF5_pckgs: &HDF5_pckgs
|
||||
- alps
|
||||
- h5hut+mpi
|
||||
- hdf5-blosc
|
||||
- ioapi
|
||||
- hdf5+mpi
|
||||
- netcdf-c
|
||||
- netcdf-fortran
|
||||
- netcdf-c
|
||||
- trilinos
|
||||
- HDF5_serial_pckgs: &HDF5_serial_pckgs
|
||||
- hdf5~mpi
|
||||
- h5hut~mpi
|
||||
- ncview
|
||||
- MPI_pckgs: &MPI_pckgs
|
||||
- amrex
|
||||
- boxlib
|
||||
- cp2k
|
||||
- cpmd
|
||||
- elegant
|
||||
- elpa
|
||||
- fftw
|
||||
- gromacs
|
||||
- lammps
|
||||
- astra
|
||||
- Programming_pckgs: &Programming_pckgs
|
||||
- autoconf
|
||||
- automake
|
||||
- binutils
|
||||
- bison
|
||||
- cmake
|
||||
- erlang
|
||||
- gcc
|
||||
- go
|
||||
- intel
|
||||
- openjdk
|
||||
- julia
|
||||
- libtool
|
||||
- lua
|
||||
- m4
|
||||
- nasm
|
||||
- perl
|
||||
- nvhpc+mpi
|
||||
- python
|
||||
- py-tensorflow
|
||||
- qt
|
||||
- r
|
||||
- tcl
|
||||
- tk
|
||||
- System_pckgs: &System_pckgs
|
||||
- bash
|
||||
- filebench
|
||||
- ior
|
||||
- mdtest
|
||||
- nmap
|
||||
- patchelf
|
||||
- unison
|
||||
- Tools_pckgs: &Tools_pckgs
|
||||
- aria2
|
||||
- asciidoc
|
||||
- coreutils
|
||||
- emacs
|
||||
- ffmpeg
|
||||
- gaussian
|
||||
- gettext
|
||||
- git
|
||||
- global
|
||||
- gnupg
|
||||
- gnuplot
|
||||
- gnutls
|
||||
- hdfview
|
||||
- krb5
|
||||
- kubernetes
|
||||
- namd
|
||||
- ncview
|
||||
- openjpeg
|
||||
- openssl
|
||||
- orca
|
||||
- paraview
|
||||
- texlive
|
||||
- tmux
|
||||
- uncrustify
|
||||
- vim
|
||||
- visit
|
||||
- xmlto
|
||||
- xz
|
||||
include:
|
||||
- sysconfigs/config.yaml
|
||||
- sysconfigs/compilers.yaml
|
||||
- sysconfigs/packages.yaml
|
||||
repos:
|
||||
- .
|
||||
#>>> modules.yaml
|
||||
modules:
|
||||
Batchsystem:
|
||||
use_view: Batchsystem
|
||||
arch_folder: false
|
||||
enable:
|
||||
- tcl
|
||||
roots:
|
||||
tcl: &Batchsystem_module_root /afs/psi.ch/sys/spack-rhel7/Batchsystem
|
||||
tcl:
|
||||
blacklist_implicits: true
|
||||
include: *Batchsystem_pckgs
|
||||
exclude: *Compilers
|
||||
all:
|
||||
autoload: direct
|
||||
conflict:
|
||||
- '{name}'
|
||||
environment:
|
||||
prepend_path:
|
||||
# equivalent to module-addgroup Batchsystem
|
||||
MODULEPATH: *Batchsystem_module_root
|
||||
set:
|
||||
${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
|
||||
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib'
|
||||
slurm:
|
||||
environment:
|
||||
prepend_path:
|
||||
SLURM_CONF: '/etc/slurm/slurm.conf'
|
||||
projections: &unified_modules_projections
|
||||
all: modulefiles/{compiler.name}/{compiler.version}/{name}/{version}
|
||||
^mpi: 'modulefiles/{compiler.name}/{compiler.version}/{name}/{version}/{^mpi.name}/{^mpi.version}'
|
||||
~mpi: 'modulefiles/{compiler.name}/{compiler.version}/{name}_serial/{version}'
|
||||
threads=openmp: 'modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version}'
|
||||
MPI:
|
||||
use_view: MPI
|
||||
arch_folder: false
|
||||
enable:
|
||||
- tcl
|
||||
roots:
|
||||
tcl: &MPI_module_root /afs/psi.ch/sys/spack-rhel7/MPI
|
||||
tcl:
|
||||
blacklist_implicits: true
|
||||
include: *MPI_pckgs
|
||||
exclude: *Compilers
|
||||
all:
|
||||
autoload: direct
|
||||
conflict:
|
||||
- '{name}'
|
||||
environment:
|
||||
# equivalent to module-addgroup MPI
|
||||
prepend_path:
|
||||
MODULEPATH: *MPI_module_root
|
||||
set:
|
||||
${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
|
||||
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib'
|
||||
${PACKAGE}_VERSION: '{version}'
|
||||
projections: *unified_modules_projections
|
||||
Compiler:
|
||||
use_view: Compiler
|
||||
arch_folder: false
|
||||
enable:
|
||||
- tcl
|
||||
roots:
|
||||
tcl: /afs/psi.ch/sys/spack-rhel7/Compiler
|
||||
tcl:
|
||||
blacklist_implicits: true
|
||||
include: *Compiler_pckgs
|
||||
exclude: *Compilers
|
||||
all:
|
||||
autoload: direct
|
||||
conflict:
|
||||
- '{name}'
|
||||
environment:
|
||||
set:
|
||||
${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
|
||||
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib'
|
||||
${PACKAGE}_VERSION: '{version}'
|
||||
intel-oneapi-mpi:
|
||||
environment:
|
||||
prepend_path:
|
||||
# equivalent to module-addgroup MPI
|
||||
MODULEPATH: *MPI_module_root
|
||||
set:
|
||||
I_MPI_CXX: 'mpiicpc'
|
||||
I_MPI_F77: 'mpiifort'
|
||||
I_MPI_F90: 'mpiifort'
|
||||
I_MPI_FC: 'mpiifort'
|
||||
I_MPI_ICC: 'mpiicc'
|
||||
MPIEXEC: 'mpiexec.hydra'
|
||||
MPIFC: 'mpiifort'
|
||||
MPIFORTRAN: 'mpiifort'
|
||||
MPIRUN: 'mpirun'
|
||||
mpich:
|
||||
environment:
|
||||
prepend_path:
|
||||
# equivalent to module-addgroup MPI
|
||||
MODULEPATH: *MPI_module_root
|
||||
set:
|
||||
MPIEXEC: ${prefix}/bin/mpiexec
|
||||
MPIFC: ${prefix}/bin/mpif90
|
||||
MPIFORTRAN: ${prefix}/bin/mpif90
|
||||
MPIRUN: ${prefix}/bin/mpirun
|
||||
openblas:
|
||||
environment:
|
||||
set:
|
||||
BLASLIB: ${prefix}/libopenblas.a
|
||||
openmpi:
|
||||
environment:
|
||||
prepend_path:
|
||||
# equivalent to module-addgroup MPI
|
||||
MODULEPATH: *MPI_module_root
|
||||
set:
|
||||
MPIEXEC: ${prefix}/bin/mpiexec
|
||||
MPIFC: ${prefix}/bin/mpif90
|
||||
MPIFORTRAN: ${prefix}/bin/mpif90
|
||||
MPIRUN: ${prefix}/bin/mpirun
|
||||
root:
|
||||
environment:
|
||||
set:
|
||||
ROOTSYS: ${prefix}
|
||||
projections: *unified_modules_projections
|
||||
Cuda:
|
||||
use_view: Cuda
|
||||
arch_folder: false
|
||||
enable:
|
||||
- tcl
|
||||
roots:
|
||||
tcl: &Cuda_module_root /afs/psi.ch/sys/spack-rhel7/cuda
|
||||
tcl:
|
||||
blacklist_implicits: true
|
||||
include: *Cuda_pckgs
|
||||
exclude: *Compilers
|
||||
all:
|
||||
autoload: direct
|
||||
conflict:
|
||||
- '{name}'
|
||||
environment:
|
||||
prepend_path:
|
||||
# equivalent to module-addgroup cuda
|
||||
MODULEPATH: *Cuda_module_root
|
||||
prepend_path:
|
||||
${PACKAGE}_PATH: '{prefix}'
|
||||
LIBRARY_PATH: '{prefix}/lib64/stubs'
|
||||
LIBRARY_PATH: '{prefix}/targets/x86_64-linux/lib/stubs'
|
||||
set:
|
||||
${PACKAGE}_DIR: '{prefix}'
|
||||
${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
|
||||
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib'
|
||||
${PACKAGE}_PATH: '{prefix}'
|
||||
${PACKAGE}_VERSION: '{version}'
|
||||
projections: *unified_modules_projections
|
||||
EM:
|
||||
use_view: EM
|
||||
arch_folder: false
|
||||
enable:
|
||||
- tcl
|
||||
roots:
|
||||
tcl: &EM_module_root /afs/psi.ch/sys/spack-rhel7/EM
|
||||
tcl:
|
||||
blacklist_implicits: true
|
||||
include: *EM_pckgs
|
||||
exclude: *Compilers
|
||||
all:
|
||||
autoload: direct
|
||||
conflict:
|
||||
- '{name}'
|
||||
environment:
|
||||
prepend_path:
|
||||
# equivalent to module-addgroup EM
|
||||
MODULEPATH: *EM_module_root
|
||||
set:
|
||||
${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
|
||||
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib'
|
||||
${PACKAGE}_VERSION: '{version}'
|
||||
projections: *unified_modules_projections
|
||||
HDF5:
|
||||
use_view: HDF5
|
||||
arch_folder: false
|
||||
enable:
|
||||
- tcl
|
||||
roots:
|
||||
tcl: &HDF5_module_root /afs/psi.ch/sys/spack-rhel7/HDF5
|
||||
tcl:
|
||||
blacklist_implicits: true
|
||||
include: *HDF5_pckgs
|
||||
exclude: *Compilers
|
||||
all:
|
||||
autoload: direct
|
||||
conflict:
|
||||
- '{name}'
|
||||
- 'HDF5_serial'
|
||||
environment:
|
||||
prepend_path:
|
||||
# equivalent to module-addgroup HDF5
|
||||
MODULEPATH: *HDF5_module_root
|
||||
set:
|
||||
${PACKAGE}_ROOT: '{prefix}'
|
||||
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib'
|
||||
${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
|
||||
projections: *unified_modules_projections
|
||||
HDF5_serial:
|
||||
use_view: HDF5_serial
|
||||
arch_folder: false
|
||||
enable:
|
||||
- tcl
|
||||
roots:
|
||||
tcl: &HDF5_serial_module_root /afs/psi.ch/sys/spack-rhel7/HDF5_serial
|
||||
tcl:
|
||||
blacklist_implicits: true
|
||||
include: *HDF5_serial_pckgs
|
||||
exclude: *Compilers
|
||||
all:
|
||||
autoload: direct
|
||||
conflict:
|
||||
- '{name}'
|
||||
- 'HDF5_serial'
|
||||
environment:
|
||||
prepend_path:
|
||||
# equivalent to module-addgroup HDF5_serial
|
||||
MODULEPATH: *HDF5_serial_module_root
|
||||
set:
|
||||
${PACKAGE}_DIR: '{prefix}'
|
||||
${PACKAGE}_HOME: '{prefix}'
|
||||
${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
|
||||
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib'
|
||||
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib64'
|
||||
${PACKAGE}_PREFIX: '{prefix}'
|
||||
${PACKAGE}_ROOT: '{prefix}'
|
||||
${PACKAGE}_VERSION: '{version}'
|
||||
projections: *unified_modules_projections
|
||||
Librairies:
|
||||
use_view: Librairies
|
||||
arch_folder: false
|
||||
enable:
|
||||
- tcl
|
||||
roots:
|
||||
tcl: &Librairies_module_root /afs/psi.ch/sys/spack-rhel7/Librairies
|
||||
tcl:
|
||||
blacklist_implicits: true
|
||||
include: *Librairies_pckgs
|
||||
exclude: *Compilers
|
||||
all:
|
||||
autoload: direct
|
||||
conflict:
|
||||
- '{name}'
|
||||
environment:
|
||||
prepend_path:
|
||||
# equivalent to module-addgroup Librairies
|
||||
MODULEPATH: *Librairies_module_root
|
||||
set:
|
||||
${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
|
||||
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib'
|
||||
${PACKAGE}_VERSION: '{version}'
|
||||
projections: *unified_modules_projections
|
||||
MX:
|
||||
use_view: MX
|
||||
arch_folder: false
|
||||
enable:
|
||||
- tcl
|
||||
roots:
|
||||
tcl: &MX_module_root /afs/psi.ch/sys/spack-rhel7/MX
|
||||
tcl:
|
||||
blacklist_implicits: true
|
||||
include: *MX_pckgs
|
||||
exclude: *Compilers
|
||||
all:
|
||||
autoload: direct
|
||||
conflict:
|
||||
- '{name}'
|
||||
environment:
|
||||
prepend_path:
|
||||
# equivalent to module-addgroup MX
|
||||
MODULEPATH: *MX_module_root
|
||||
set:
|
||||
${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
|
||||
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib'
|
||||
${PACKAGE}_VERSION: '{version}'
|
||||
projections: *unified_modules_projections
|
||||
Programming:
|
||||
use_view: Programming
|
||||
arch_folder: false
|
||||
enable:
|
||||
- tcl
|
||||
roots:
|
||||
tcl: &Programming_module_root /afs/psi.ch/sys/spack-rhel7/Programming
|
||||
tcl:
|
||||
blacklist_implicits: true
|
||||
include: *Programming_pckgs
|
||||
exclude: *Compilers
|
||||
all:
|
||||
autoload: direct
|
||||
conflict:
|
||||
- '{name}'
|
||||
environment:
|
||||
prepend_path:
|
||||
# equivalent to module-addgroup Programming
|
||||
MODULEPATH: *Programming_module_root
|
||||
set:
|
||||
${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
|
||||
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib'
|
||||
${PACKAGE}_VERSION: '{version}'
|
||||
nvhpc:
|
||||
environment:
|
||||
set:
|
||||
ARCH_VERSION: $NVARCH/'$env(PGI_VERSION)'
|
||||
CPP: '{prefix}/$ARCH_VERSION/compilers/bin/nvprepro'
|
||||
F90: '{prefix}/$ARCH_VERSION/compilers/bin/pgf90'
|
||||
F95: '{prefix}/$ARCH_VERSION/compilers/bin/pgf95'
|
||||
FORTRAN: '{prefix}/$ARCH_VERSION/compilers/bin/pgfortran'
|
||||
NVARCH: '{arch}'
|
||||
NVCOMPILERS: '{prefix}'
|
||||
PGI: '{prefix}'
|
||||
projections: *unified_modules_projections
|
||||
System:
|
||||
use_view: System
|
||||
arch_folder: false
|
||||
enable:
|
||||
- tcl
|
||||
roots:
|
||||
tcl: &System_module_root /afs/psi.ch/sys/spack-rhel7/System
|
||||
tcl:
|
||||
blacklist_implicits: true
|
||||
include: *System_pckgs
|
||||
exclude: *Compilers
|
||||
all:
|
||||
autoload: direct
|
||||
conflict:
|
||||
- '{name}'
|
||||
environment:
|
||||
prepend_path:
|
||||
# equivalent to module-addgroup System
|
||||
MODULEPATH: *System_module_root
|
||||
set:
|
||||
${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
|
||||
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib'
|
||||
${PACKAGE}_VERSION: '{version}'
|
||||
projections: *unified_modules_projections
|
||||
Tools:
|
||||
use_view: Tools
|
||||
arch_folder: false
|
||||
enable:
|
||||
- tcl
|
||||
roots:
|
||||
tcl: &Tools_module_root /afs/psi.ch/sys/spack-rhel7/Tools
|
||||
tcl:
|
||||
blacklist_implicits: true
|
||||
include: *Tools_pckgs
|
||||
exclude: *Compilers
|
||||
all:
|
||||
autoload: direct
|
||||
conflict:
|
||||
- '{name}'
|
||||
environment:
|
||||
# equivalent to module-addgroup Tools
|
||||
prepend_path:
|
||||
MODULEPATH: *Tools_module_root
|
||||
set:
|
||||
${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
|
||||
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib'
|
||||
${PACKAGE}_VERSION: '{version}'
|
||||
projections: *unified_modules_projections
|
||||
prefix_inspections:
|
||||
'':
|
||||
- CMAKE_PREFIX_PATH
|
||||
bin:
|
||||
- PATH
|
||||
include:
|
||||
- C_INCLUDE_PATH
|
||||
- CPLUS_INCLUDE_PATH
|
||||
lib:
|
||||
- LIBRARY_PATH
|
||||
- LD_LIBRARY_PATH
|
||||
lib/pkgconfig:
|
||||
- PKG_CONFIG_PATH
|
||||
lib64:
|
||||
- LIBRARY_PATH
|
||||
- LD_LIBRARY_PATH
|
||||
lib64/pkgconfig:
|
||||
- PKG_CONFIG_PATH
|
||||
man:
|
||||
- MANPATH
|
||||
share/aclocal:
|
||||
- ACLOCAL_PATH
|
||||
share/man:
|
||||
- MANPATH
|
||||
share/pkgconfig:
|
||||
- PKG_CONFIG_PATH
|
||||
#<<<
|
||||
# specs definitions
|
||||
definitions:
|
||||
- mpi:
|
||||
- ^openmpi@4.1.4%gcc@8.3.0+cuda fabrics=ucx,xpmem,knem,ofi,cma,hcoll schedulers=slurm
|
||||
+pmi ^ucx@1.13.0 ^cuda@11.5.1 ^slurm@21-08-8-2 ^hwloc@2.7.1 ^knem@1.1.4 ^xpmem@2.6.5-36
|
||||
^pmix@4.1.2
|
||||
- python:
|
||||
- ^py-numpy@1.19.5%gcc@8.3.0 ^python@3.6.13%gcc@8.3.0
|
||||
- blas:
|
||||
- ^openblas%gcc@8.3.0
|
||||
specs:
|
||||
- matrix:
|
||||
- [alps, geant4]
|
||||
- ['%gcc@8.3.0']
|
||||
- [$mpi]
|
||||
- [$blas]
|
||||
- [$python]
|
||||
- matrix:
|
||||
- [gromacs, h5hut+mpi, lammps, visit]
|
||||
- ['%gcc@12.1.0']
|
||||
- [$mpi]
|
||||
- [$blas]
|
||||
- [$python]
|
||||
- matrix:
|
||||
- [cp2k@9.1]
|
||||
- ['%oneapi']
|
||||
- [^intel-oneapi-mpi]
|
||||
- [^libxsmm%oneapi]
|
||||
- [^libint%oneapi]
|
||||
- [^libxc%oneapi]
|
||||
- [$python]
|
||||
- matrix:
|
||||
- [relion +cuda cuda_arch=61]
|
||||
- ['%pgi']
|
||||
- [^ctffind%gcc]
|
||||
- [^openmpi%pgi]
|
||||
- [^openblas]
|
||||
- [^llvm%gcc@8.3.0]
|
||||
- [$python]
|
||||
view:
|
||||
Batchsystem:
|
||||
link: all
|
||||
link_type: symlink
|
||||
projections: &unified_projections
|
||||
^mpi: '{name}/{version}/{^mpi.name}/{^mpi.version}/{compiler.name}/{compiler.version}/{hash}'
|
||||
all: '{name}/{version}/{compiler.name}/{compiler.version}/{hash}'
|
||||
~mpi: '{name}_serial/{version}/{compiler.name}/{compiler.version}/{hash}'
|
||||
threads=openmp: '{name}_OMP/{version}/{compiler.name}/{compiler.version}/{hash}'
|
||||
root: /afs/psi.ch/sys/spack-rhel7/Batchsystem
|
||||
select: *Batchsystem_pckgs
|
||||
Compiler:
|
||||
link: all
|
||||
link_type: symlink
|
||||
projections: *unified_projections
|
||||
root: /afs/psi.ch/sys/spack-rhel7/Compiler
|
||||
select: *Compiler_pckgs
|
||||
Cuda:
|
||||
link: all
|
||||
link_type: symlink
|
||||
projections: *unified_projections
|
||||
root: /afs/psi.ch/sys/spack-rhel7/cuda
|
||||
select: *Cuda_pckgs
|
||||
EM:
|
||||
link: all
|
||||
link_type: symlink
|
||||
projections: *unified_projections
|
||||
root: /afs/psi.ch/sys/spack-rhel7/EM
|
||||
select: *EM_pckgs
|
||||
HDF5:
|
||||
link: all
|
||||
link_type: symlink
|
||||
projections: *unified_projections
|
||||
root: /afs/psi.ch/sys/spack-rhel7/HDF5
|
||||
select: *HDF5_pckgs
|
||||
HDF5_serial:
|
||||
link: all
|
||||
link_type: symlink
|
||||
projections: *unified_projections
|
||||
root: /afs/psi.ch/sys/spack-rhel7/HDF5_serial
|
||||
select: *HDF5_serial_pckgs
|
||||
Librairies:
|
||||
link: all
|
||||
link_type: symlink
|
||||
projections: *unified_projections
|
||||
root: /afs/psi.ch/sys/spack-rhel7/Librairies
|
||||
select: *Librairies_pckgs
|
||||
MPI:
|
||||
link: all
|
||||
link_type: symlink
|
||||
projections: *unified_projections
|
||||
root: /afs/psi.ch/sys/spack-rhel7/MPI
|
||||
select: *MPI_pckgs
|
||||
MX:
|
||||
link: all
|
||||
link_type: symlink
|
||||
projections: *unified_projections
|
||||
root: /afs/psi.ch/sys/spack-rhel7/MX
|
||||
select: *MX_pckgs
|
||||
Programming:
|
||||
link: all
|
||||
link_type: symlink
|
||||
projections: *unified_projections
|
||||
root: /afs/psi.ch/sys/spack-rhel7/Programming
|
||||
select: *Programming_pckgs
|
||||
System:
|
||||
link: all
|
||||
link_type: symlink
|
||||
projections: *unified_projections
|
||||
root: /afs/psi.ch/sys/spack-rhel7/System
|
||||
select: *System_pckgs
|
||||
Tools:
|
||||
link: all
|
||||
link_type: symlink
|
||||
projections: *unified_projections
|
||||
root: /afs/psi.ch/sys/spack-rhel7/Tools
|
||||
select: *Tools_pckgs
|
||||
106
env/merlin/all/sysconfigs/compilers.yaml
vendored
106
env/merlin/all/sysconfigs/compilers.yaml
vendored
@ -1,106 +0,0 @@
|
||||
---
|
||||
compilers:
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/icx
|
||||
cxx: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/dpcpp
|
||||
f77: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/ifx
|
||||
fc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/ifx
|
||||
spec: dpcpp@2022.1.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/intel64/icc
|
||||
cxx: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/intel64/icpc
|
||||
f77: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/intel64/ifort
|
||||
fc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/intel64/ifort
|
||||
spec: intel@2021.6.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/icx
|
||||
cxx: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/icpx
|
||||
f77: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/ifx
|
||||
fc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/ifx
|
||||
spec: oneapi@2022.1.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/gcc/8.3.0/bin/gcc
|
||||
cxx: /opt/psi/Programming/gcc/8.3.0/bin/g++
|
||||
f77: /opt/psi/Programming/gcc/8.3.0/bin/gfortran
|
||||
fc: /opt/psi/Programming/gcc/8.3.0/bin/gfortran
|
||||
spec: gcc@8.3.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/gcc/12.1.0/bin/gcc
|
||||
cxx: /opt/psi/Programming/gcc/12.1.0/bin/g++
|
||||
f77: /opt/psi/Programming/gcc/12.1.0/bin/gfortran
|
||||
fc: /opt/psi/Programming/gcc/12.1.0/bin/gfortran
|
||||
spec: gcc@12.1.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/clang/12.0.0_rhel7/bin/clang
|
||||
cxx: /opt/psi/Programming/clang/12.0.0_rhel7/bin/clang++
|
||||
f77: null
|
||||
fc: null
|
||||
spec: clang@12.0.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/pgi/21.5/Linux_x86_64/21.5/compilers/bin/nvc
|
||||
cxx: /opt/psi/Programming/pgi/21.5/Linux_x86_64/21.5/compilers/bin/nvc++
|
||||
f77: /opt/psi/Programming/pgi/21.5/Linux_x86_64/21.5/compilers/bin/nvfortran
|
||||
fc: /opt/psi/Programming/pgi/21.5/Linux_x86_64/21.5/compilers/bin/nvfortran
|
||||
spec: nvhpc@21.5
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: [pgi/18.5]
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/pgi/18.5/linux86-64/18.5/bin/pgcc
|
||||
cxx: /opt/psi/Programming/pgi/18.5/linux86-64/18.5/bin/pgc++
|
||||
f77: /opt/psi/Programming/pgi/18.5/linux86-64/18.5/bin/pgfortran
|
||||
fc: /opt/psi/Programming/pgi/18.5/linux86-64/18.5/bin/pgfortran
|
||||
spec: pgi@18.5
|
||||
target: x86_64
|
||||
6
env/merlin/all/sysconfigs/config.yaml
vendored
6
env/merlin/all/sysconfigs/config.yaml
vendored
@ -1,6 +0,0 @@
|
||||
config:
|
||||
build_stage:
|
||||
- /scratch/spack-rhel7
|
||||
install_tree:
|
||||
root: /scratch/spack-rhel7/spack-install
|
||||
source_cache: /scratch/spack-rhel7/spack/var/spack/cache
|
||||
2
env/merlin/ffbidx/repo.yaml
vendored
2
env/merlin/ffbidx/repo.yaml
vendored
@ -1,2 +0,0 @@
|
||||
repo:
|
||||
namespace: ffibdx
|
||||
11
env/merlin/ffbidx/spack.yaml
vendored
11
env/merlin/ffbidx/spack.yaml
vendored
@ -1,11 +0,0 @@
|
||||
spack:
|
||||
concretizer:
|
||||
unify: when_possible
|
||||
include:
|
||||
- sysconfigs/config.yaml
|
||||
- sysconfigs/compilers.yaml
|
||||
- sysconfigs/packages.yaml
|
||||
repos:
|
||||
- .
|
||||
specs:
|
||||
- ffbidx@main cuda_arch=60 +python +simple_data_indexer +simple_data_files +test_all ^openblas
|
||||
93
env/merlin/ffbidx/sysconfigs/compilers.yaml
vendored
93
env/merlin/ffbidx/sysconfigs/compilers.yaml
vendored
@ -1,93 +0,0 @@
|
||||
---
|
||||
compilers:
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/icx
|
||||
cxx: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/dpcpp
|
||||
f77: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/ifx
|
||||
fc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/ifx
|
||||
spec: dpcpp@2022.1.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/intel64/icc
|
||||
cxx: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/intel64/icpc
|
||||
f77: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/intel64/ifort
|
||||
fc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/intel64/ifort
|
||||
spec: intel@2021.6.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/icx
|
||||
cxx: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/icpx
|
||||
f77: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/ifx
|
||||
fc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/ifx
|
||||
spec: oneapi@2022.1.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/gcc/9.5.0/bin/gcc
|
||||
cxx: /opt/psi/Programming/gcc/9.5.0/bin/g++
|
||||
f77: /opt/psi/Programming/gcc/9.5.0/bin/gfortran
|
||||
fc: /opt/psi/Programming/gcc/9.5.0/bin/gfortran
|
||||
spec: gcc@9.5.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/gcc/12.1.0/bin/gcc
|
||||
cxx: /opt/psi/Programming/gcc/12.1.0/bin/g++
|
||||
f77: /opt/psi/Programming/gcc/12.1.0/bin/gfortran
|
||||
fc: /opt/psi/Programming/gcc/12.1.0/bin/gfortran
|
||||
spec: gcc@12.1.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/clang/12.0.0_rhel7/bin/clang
|
||||
cxx: /opt/psi/Programming/clang/12.0.0_rhel7/bin/clang++
|
||||
f77: null
|
||||
fc: null
|
||||
spec: clang@12.0.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/pgi/21.5/Linux_x86_64/21.5/compilers/bin/nvc
|
||||
cxx: /opt/psi/Programming/pgi/21.5/Linux_x86_64/21.5/compilers/bin/nvc++
|
||||
f77: /opt/psi/Programming/pgi/21.5/Linux_x86_64/21.5/compilers/bin/nvfortran
|
||||
fc: /opt/psi/Programming/pgi/21.5/Linux_x86_64/21.5/compilers/bin/nvfortran
|
||||
spec: nvhpc@21.5
|
||||
target: x86_64
|
||||
4
env/merlin/ffbidx/sysconfigs/config.yaml
vendored
4
env/merlin/ffbidx/sysconfigs/config.yaml
vendored
@ -1,4 +0,0 @@
|
||||
config:
|
||||
build_stage:
|
||||
- /scratch/$USER/spack/spack-stages
|
||||
source_cache: /scratch/$USER/spack/spack-source_cache
|
||||
282
env/merlin/ffbidx/sysconfigs/packages.yaml
vendored
282
env/merlin/ffbidx/sysconfigs/packages.yaml
vendored
@ -1,282 +0,0 @@
|
||||
---
|
||||
packages:
|
||||
all:
|
||||
compiler:
|
||||
- gcc@12.1.0
|
||||
target:
|
||||
- haswell
|
||||
providers:
|
||||
pkgconfig: [pkg-config]
|
||||
permissions:
|
||||
read: user
|
||||
write: user
|
||||
binutils:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: binutils@2.38
|
||||
bzip2:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: bzip2@1.0.6
|
||||
cmake:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /opt/psi/Programming/cmake/3.23.2
|
||||
spec: cmake@3.23.2
|
||||
cpio:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: cpio@2.11
|
||||
curl:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: curl@7.29.0
|
||||
cvs:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: cvs@1.11.23
|
||||
diffutils:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: diffutils@3.3
|
||||
doxygen:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: doxygen@1.8.5
|
||||
expat:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: expat@1.6.0
|
||||
file:
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: file@5.11
|
||||
findutils:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: findutils@4.5.11
|
||||
# E.G: only available from already downloaded source, so I put it here
|
||||
gams:
|
||||
externals:
|
||||
- prefix: /opt/psi/Tools/GAMS/31.1.1/gams31.1_linux_x64_64_sfx
|
||||
spec: gams@31.1.1
|
||||
gawk:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: gawk@4.0.2
|
||||
ghostscript:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: ghostscript@9.25
|
||||
git:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: git@1.8.3.1~tcltk
|
||||
glew:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: glew@1.10.0
|
||||
gmake:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: gmake@3.82
|
||||
groff:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: groff@1.22.2
|
||||
hcoll:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /opt/mellanox/hcoll
|
||||
spec: hcoll@3.9.1927
|
||||
fftw:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: fftw@3.3.3
|
||||
intel-oneapi-mkl:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /opt/psi/Programming/intel/22.2
|
||||
spec: intel-oneapi-mkl@2022.1.0
|
||||
intel-oneapi-mpi:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /opt/psi/Programming/intel/22.2
|
||||
spec: intel-oneapi-mpi@2021.6.0
|
||||
libcroco:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libcroco@0.6.13
|
||||
libfuse:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libfuse@3.6.1
|
||||
libice:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libice@6.3.0
|
||||
libjpeg-turbo:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libjpeg-turbo@62.1.0
|
||||
libpthread:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libpthread@2.17
|
||||
libpthread-stubs:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libpthread-stubs@0.4
|
||||
libreadline:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libreadline@6.2
|
||||
libtiff:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libtiff@5.2.0
|
||||
libx11:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libx11@6.3.0
|
||||
libxext:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libxext@6.4.0
|
||||
libxft:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libxft@2.3.2
|
||||
libxpm:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libxpm@4.11.0
|
||||
libxt:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libxt@6.0.0
|
||||
m4:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: m4@1.4.16
|
||||
# E.G: only available from already downloaded source, so I put it here
|
||||
mxm:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /opt/psi/System/mxm/3.6.3104
|
||||
spec: mxm@3.6.3104
|
||||
ncurses:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: ncurses@5.9.20130511
|
||||
nlohmann-json:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: nlohmann-json@3.10.5
|
||||
numactl:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: numactl@2.0.14
|
||||
openssh:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: openssh@7.4p1
|
||||
openssl:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: openssl@1.0.2k-fips
|
||||
pcre:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: pcre@8.32
|
||||
pkg-config:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: pkg-config@0.27.1
|
||||
rsync:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: rsync@3.1.2
|
||||
ruby:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: ruby@2.0.0p648
|
||||
sed:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: sed@4.2.2
|
||||
slurm:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: slurm@21-08-8-2
|
||||
sqlite:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: sqlite@3.7.17
|
||||
subversion:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: subversion@1.7.14
|
||||
tar:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: tar@1.26
|
||||
texinfo:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: texinfo@5.1
|
||||
xerces-c:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: xerces-c@3.1
|
||||
xz:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: xz@5.2.2
|
||||
2
env/merlin/hyquas/repo.yaml
vendored
2
env/merlin/hyquas/repo.yaml
vendored
@ -1,2 +0,0 @@
|
||||
repo:
|
||||
namespace: HiQsimulator
|
||||
16
env/merlin/hyquas/spack.yaml
vendored
16
env/merlin/hyquas/spack.yaml
vendored
@ -1,16 +0,0 @@
|
||||
spack:
|
||||
concretizer:
|
||||
unify: when_possible
|
||||
include:
|
||||
- sysconfigs/config.yaml
|
||||
- sysconfigs/compilers.yaml
|
||||
- sysconfigs/packages.yaml
|
||||
repos:
|
||||
- .
|
||||
specs:
|
||||
- libfabric@1.15.1
|
||||
- openmpi@4.0.5%gcc+cuda fabrics=ucx,xpmem,knem,ofi,cma schedulers=slurm ^ucx@1.13.0
|
||||
^hwloc@2.7.1 ^knem@1.1.4 ^xpmem@2.6.3 ^pmix@4.1.2
|
||||
- cuda@11.0.2
|
||||
- hyquas@main%gcc+cuda cuda_arch=70 ~mpi+schedule+use_double+micro_bench+eval_pp~disable_assert
|
||||
backend=mix mat_size=7 ^cuda@11.0.2
|
||||
93
env/merlin/hyquas/sysconfigs/compilers.yaml
vendored
93
env/merlin/hyquas/sysconfigs/compilers.yaml
vendored
@ -1,93 +0,0 @@
|
||||
---
|
||||
compilers:
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/icx
|
||||
cxx: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/dpcpp
|
||||
f77: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/ifx
|
||||
fc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/ifx
|
||||
spec: dpcpp@2022.1.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/intel64/icc
|
||||
cxx: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/intel64/icpc
|
||||
f77: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/intel64/ifort
|
||||
fc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/intel64/ifort
|
||||
spec: intel@2021.6.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/icx
|
||||
cxx: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/icpx
|
||||
f77: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/ifx
|
||||
fc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/ifx
|
||||
spec: oneapi@2022.1.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/gcc/9.5.0/bin/gcc
|
||||
cxx: /opt/psi/Programming/gcc/9.5.0/bin/g++
|
||||
f77: /opt/psi/Programming/gcc/9.5.0/bin/gfortran
|
||||
fc: /opt/psi/Programming/gcc/9.5.0/bin/gfortran
|
||||
spec: gcc@9.5.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/gcc/12.1.0/bin/gcc
|
||||
cxx: /opt/psi/Programming/gcc/12.1.0/bin/g++
|
||||
f77: /opt/psi/Programming/gcc/12.1.0/bin/gfortran
|
||||
fc: /opt/psi/Programming/gcc/12.1.0/bin/gfortran
|
||||
spec: gcc@12.1.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/clang/12.0.0_rhel7/bin/clang
|
||||
cxx: /opt/psi/Programming/clang/12.0.0_rhel7/bin/clang++
|
||||
f77: null
|
||||
fc: null
|
||||
spec: clang@12.0.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/pgi/21.5/Linux_x86_64/21.5/compilers/bin/nvc
|
||||
cxx: /opt/psi/Programming/pgi/21.5/Linux_x86_64/21.5/compilers/bin/nvc++
|
||||
f77: /opt/psi/Programming/pgi/21.5/Linux_x86_64/21.5/compilers/bin/nvfortran
|
||||
fc: /opt/psi/Programming/pgi/21.5/Linux_x86_64/21.5/compilers/bin/nvfortran
|
||||
spec: nvhpc@21.5
|
||||
target: x86_64
|
||||
4
env/merlin/hyquas/sysconfigs/config.yaml
vendored
4
env/merlin/hyquas/sysconfigs/config.yaml
vendored
@ -1,4 +0,0 @@
|
||||
config:
|
||||
build_stage:
|
||||
- /scratch/$USER/spack/spack-stages
|
||||
source_cache: /scratch/$USER/spack/spack-source_cache
|
||||
282
env/merlin/hyquas/sysconfigs/packages.yaml
vendored
282
env/merlin/hyquas/sysconfigs/packages.yaml
vendored
@ -1,282 +0,0 @@
|
||||
---
|
||||
packages:
|
||||
all:
|
||||
compiler:
|
||||
- gcc@12.1.0
|
||||
target:
|
||||
- haswell
|
||||
providers:
|
||||
pkgconfig: [pkg-config]
|
||||
permissions:
|
||||
read: user
|
||||
write: user
|
||||
binutils:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: binutils@2.38
|
||||
bzip2:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: bzip2@1.0.6
|
||||
cmake:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /opt/psi/Programming/cmake/3.23.2
|
||||
spec: cmake@3.23.2
|
||||
cpio:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: cpio@2.11
|
||||
curl:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: curl@7.29.0
|
||||
cvs:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: cvs@1.11.23
|
||||
diffutils:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: diffutils@3.3
|
||||
doxygen:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: doxygen@1.8.5
|
||||
expat:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: expat@1.6.0
|
||||
file:
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: file@5.11
|
||||
findutils:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: findutils@4.5.11
|
||||
# E.G: only available from already downloaded source, so I put it here
|
||||
gams:
|
||||
externals:
|
||||
- prefix: /opt/psi/Tools/GAMS/31.1.1/gams31.1_linux_x64_64_sfx
|
||||
spec: gams@31.1.1
|
||||
gawk:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: gawk@4.0.2
|
||||
ghostscript:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: ghostscript@9.25
|
||||
git:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: git@1.8.3.1~tcltk
|
||||
glew:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: glew@1.10.0
|
||||
gmake:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: gmake@3.82
|
||||
groff:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: groff@1.22.2
|
||||
hcoll:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /opt/mellanox/hcoll
|
||||
spec: hcoll@3.9.1927
|
||||
fftw:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: fftw@3.3.3
|
||||
intel-oneapi-mkl:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /opt/psi/Programming/intel/22.2
|
||||
spec: intel-oneapi-mkl@2022.1.0
|
||||
intel-oneapi-mpi:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /opt/psi/Programming/intel/22.2
|
||||
spec: intel-oneapi-mpi@2021.6.0
|
||||
libcroco:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libcroco@0.6.13
|
||||
libfuse:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libfuse@3.6.1
|
||||
libice:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libice@6.3.0
|
||||
libjpeg-turbo:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libjpeg-turbo@62.1.0
|
||||
libpthread:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libpthread@2.17
|
||||
libpthread-stubs:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libpthread-stubs@0.4
|
||||
libreadline:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libreadline@6.2
|
||||
libtiff:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libtiff@5.2.0
|
||||
libx11:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libx11@6.3.0
|
||||
libxext:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libxext@6.4.0
|
||||
libxft:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libxft@2.3.2
|
||||
libxpm:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libxpm@4.11.0
|
||||
libxt:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libxt@6.0.0
|
||||
m4:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: m4@1.4.16
|
||||
# E.G: only available from already downloaded source, so I put it here
|
||||
mxm:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /opt/psi/System/mxm/3.6.3104
|
||||
spec: mxm@3.6.3104
|
||||
ncurses:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: ncurses@5.9.20130511
|
||||
nlohmann-json:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: nlohmann-json@3.10.5
|
||||
numactl:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: numactl@2.0.14
|
||||
openssh:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: openssh@7.4p1
|
||||
openssl:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: openssl@1.0.2k-fips
|
||||
pcre:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: pcre@8.32
|
||||
pkg-config:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: pkg-config@0.27.1
|
||||
rsync:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: rsync@3.1.2
|
||||
ruby:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: ruby@2.0.0p648
|
||||
sed:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: sed@4.2.2
|
||||
slurm:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: slurm@21-08-8-2
|
||||
sqlite:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: sqlite@3.7.17
|
||||
subversion:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: subversion@1.7.14
|
||||
tar:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: tar@1.26
|
||||
texinfo:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: texinfo@5.1
|
||||
xerces-c:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: xerces-c@3.1
|
||||
xz:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: xz@5.2.2
|
||||
2
env/merlin/py-hiqsimulator/repo.yaml
vendored
2
env/merlin/py-hiqsimulator/repo.yaml
vendored
@ -1,2 +0,0 @@
|
||||
repo:
|
||||
namespace: HiQsimulator
|
||||
13
env/merlin/py-hiqsimulator/spack.yaml
vendored
13
env/merlin/py-hiqsimulator/spack.yaml
vendored
@ -1,13 +0,0 @@
|
||||
spack:
|
||||
concretizer:
|
||||
unify: when_possible
|
||||
include:
|
||||
- sysconfigs/config.yaml
|
||||
- sysconfigs/compilers.yaml
|
||||
- sysconfigs/packages.yaml
|
||||
repos:
|
||||
- .
|
||||
specs:
|
||||
- openmpi%gcc+cuda fabrics=ucx,xpmem,knem,ofi,cma schedulers=slurm ^ucx@1.13.0
|
||||
^hwloc@2.7.1 ^knem@1.1.4 ^xpmem@2.6.3 ^pmix@4.1.2
|
||||
- py-hiqsimulator@develop%gcc
|
||||
@ -1,93 +0,0 @@
|
||||
---
|
||||
compilers:
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/icx
|
||||
cxx: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/dpcpp
|
||||
f77: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/ifx
|
||||
fc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/ifx
|
||||
spec: dpcpp@2022.1.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/intel64/icc
|
||||
cxx: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/intel64/icpc
|
||||
f77: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/intel64/ifort
|
||||
fc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/intel64/ifort
|
||||
spec: intel@2021.6.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/icx
|
||||
cxx: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/icpx
|
||||
f77: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/ifx
|
||||
fc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/ifx
|
||||
spec: oneapi@2022.1.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/gcc/8.3.0/bin/gcc
|
||||
cxx: /opt/psi/Programming/gcc/8.3.0/bin/g++
|
||||
f77: /opt/psi/Programming/gcc/8.3.0/bin/gfortran
|
||||
fc: /opt/psi/Programming/gcc/8.3.0/bin/gfortran
|
||||
spec: gcc@8.3.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/gcc/12.1.0/bin/gcc
|
||||
cxx: /opt/psi/Programming/gcc/12.1.0/bin/g++
|
||||
f77: /opt/psi/Programming/gcc/12.1.0/bin/gfortran
|
||||
fc: /opt/psi/Programming/gcc/12.1.0/bin/gfortran
|
||||
spec: gcc@12.1.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/clang/12.0.0_rhel7/bin/clang
|
||||
cxx: /opt/psi/Programming/clang/12.0.0_rhel7/bin/clang++
|
||||
f77: null
|
||||
fc: null
|
||||
spec: clang@12.0.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/pgi/21.5/Linux_x86_64/21.5/compilers/bin/nvc
|
||||
cxx: /opt/psi/Programming/pgi/21.5/Linux_x86_64/21.5/compilers/bin/nvc++
|
||||
f77: /opt/psi/Programming/pgi/21.5/Linux_x86_64/21.5/compilers/bin/nvfortran
|
||||
fc: /opt/psi/Programming/pgi/21.5/Linux_x86_64/21.5/compilers/bin/nvfortran
|
||||
spec: nvhpc@21.5
|
||||
target: x86_64
|
||||
@ -1,4 +0,0 @@
|
||||
config:
|
||||
build_stage:
|
||||
- /scratch/$USER/spack/spack-stages
|
||||
source_cache: /scratch/$USER/spack/spack-source_cache
|
||||
297
env/merlin/py-hiqsimulator/sysconfigs/packages.yaml
vendored
297
env/merlin/py-hiqsimulator/sysconfigs/packages.yaml
vendored
@ -1,297 +0,0 @@
|
||||
---
|
||||
packages:
|
||||
all:
|
||||
compiler:
|
||||
- gcc@12.1.0
|
||||
target:
|
||||
- haswell
|
||||
providers:
|
||||
pkgconfig: [pkg-config]
|
||||
permissions:
|
||||
read: user
|
||||
write: user
|
||||
binutils:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: binutils@2.38
|
||||
bzip2:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: bzip2@1.0.6
|
||||
cmake:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /opt/psi/Programming/cmake/3.23.2
|
||||
spec: cmake@3.23.2
|
||||
cpio:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: cpio@2.11
|
||||
curl:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: curl@7.29.0
|
||||
cvs:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: cvs@1.11.23
|
||||
diffutils:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: diffutils@3.3
|
||||
doxygen:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: doxygen@1.8.5
|
||||
expat:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: expat@1.6.0
|
||||
file:
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: file@5.11
|
||||
findutils:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: findutils@4.5.11
|
||||
flex:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: flex@2.5.37+lex
|
||||
# E.G: only available from already downloaded source, so I put it here
|
||||
gams:
|
||||
externals:
|
||||
- prefix: /opt/psi/Tools/GAMS/31.1.1/gams31.1_linux_x64_64_sfx
|
||||
spec: gams@31.1.1
|
||||
gawk:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: gawk@4.0.2
|
||||
ghostscript:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: ghostscript@9.25
|
||||
git:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: git@1.8.3.1~tcltk
|
||||
glew:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: glew@1.10.0
|
||||
gmake:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: gmake@3.82
|
||||
groff:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: groff@1.22.2
|
||||
hcoll:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /opt/mellanox/hcoll
|
||||
spec: hcoll@3.9.1927
|
||||
fftw:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: fftw@3.3.3
|
||||
intel-oneapi-mkl:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /opt/psi/Programming/intel/22.2
|
||||
spec: intel-oneapi-mkl@2022.1.0
|
||||
intel-oneapi-mpi:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /opt/psi/Programming/intel/22.2
|
||||
spec: intel-oneapi-mpi@2021.6.0
|
||||
libcroco:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libcroco@0.6.13
|
||||
libevent:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libevent@2.0
|
||||
libfabric:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libfabric@1.10.2
|
||||
libfuse:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libfuse@3.6.1
|
||||
libice:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libice@6.3.0
|
||||
libjpeg-turbo:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libjpeg-turbo@62.1.0
|
||||
libpthread:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libpthread@2.17
|
||||
libpthread-stubs:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libpthread-stubs@0.4
|
||||
libreadline:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libreadline@6.2
|
||||
libtiff:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libtiff@5.2.0
|
||||
libx11:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libx11@6.3.0
|
||||
libxext:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libxext@6.4.0
|
||||
libxft:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libxft@2.3.2
|
||||
libxpm:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libxpm@4.11.0
|
||||
libxt:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libxt@6.0.0
|
||||
m4:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: m4@1.4.16
|
||||
# E.G: only available from already downloaded source, so I put it here
|
||||
mxm:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /opt/psi/System/mxm/3.6.3104
|
||||
spec: mxm@3.6.3104
|
||||
ncurses:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: ncurses@5.9.20130511
|
||||
nlohmann-json:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: nlohmann-json@3.10.5
|
||||
numactl:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: numactl@2.0.14
|
||||
openssh:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: openssh@7.4p1
|
||||
openssl:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: openssl@1.0.2k-fips
|
||||
pcre:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: pcre@8.32
|
||||
pkg-config:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: pkg-config@0.27.1
|
||||
rsync:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: rsync@3.1.2
|
||||
ruby:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: ruby@2.0.0p648
|
||||
sed:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: sed@4.2.2
|
||||
slurm:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: slurm@21-08-8-2
|
||||
sqlite:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: sqlite@3.7.17
|
||||
subversion:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: subversion@1.7.14
|
||||
tar:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: tar@1.26
|
||||
texinfo:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: texinfo@5.1
|
||||
xerces-c:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: xerces-c@3.1
|
||||
xz:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: xz@5.2.2
|
||||
24
env/rhel7/ffbidx/spack.yaml
vendored
Normal file
24
env/rhel7/ffbidx/spack.yaml
vendored
Normal file
@ -0,0 +1,24 @@
|
||||
spack:
|
||||
upstreams:
|
||||
spack-instance-1:
|
||||
install_tree: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack
|
||||
config:
|
||||
build_stage:
|
||||
- /scratch/$user/spack-stage
|
||||
install_tree:
|
||||
root: /data/user/$user/spack-install
|
||||
concretizer:
|
||||
unify: true
|
||||
include:
|
||||
- ../sysconfigs/modules.yaml
|
||||
- ../sysconfigs/compilers.yaml
|
||||
- ../sysconfigs/packages.yaml
|
||||
repos:
|
||||
- ../../../
|
||||
specs:
|
||||
- openblas
|
||||
- ffbidx@main%gcc@12.1.0+python+simple_data_files+simple_data_indexer+test_all cuda_arch=60
|
||||
develop:
|
||||
ffbidx:
|
||||
path: /scratch/$user/spack-dev/fast-feedback-indexer
|
||||
spec: ffbidx@main+python+simple_data_files+simple_data_indexer+test_all cuda_arch=60
|
||||
13699
env/rhel7/hyquas/spack.lock
vendored
Normal file
13699
env/rhel7/hyquas/spack.lock
vendored
Normal file
File diff suppressed because it is too large
Load Diff
27
env/rhel7/hyquas/spack.yaml
vendored
Normal file
27
env/rhel7/hyquas/spack.yaml
vendored
Normal file
@ -0,0 +1,27 @@
|
||||
spack:
|
||||
upstreams:
|
||||
spack-instance-1:
|
||||
install_tree: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack
|
||||
config:
|
||||
build_stage:
|
||||
- /scratch/$user/spack-stage
|
||||
install_tree:
|
||||
root: /data/user/$user/spack-install
|
||||
concretizer:
|
||||
unify: when_possible
|
||||
include:
|
||||
- ../sysconfigs/modules.yaml
|
||||
- ../sysconfigs/compilers.yaml
|
||||
- ../sysconfigs/packages.yaml
|
||||
repos:
|
||||
- ../../../
|
||||
specs:
|
||||
- openmpi@4.0.5%gcc
|
||||
- cuda@11.0.2
|
||||
- hyquas@main%gcc@9.5.0+cuda cuda_arch=70 ~mpi+schedule+use_double+micro_bench+eval_pp~disable_assert
|
||||
backend=mix mat_size=7
|
||||
view: false
|
||||
develop:
|
||||
hyquas:
|
||||
path: /scratch/$user/spack-dev/HyQuas
|
||||
spec: hyquas@main
|
||||
5689
env/rhel7/py-hiqsimulator/spack.lock
vendored
Normal file
5689
env/rhel7/py-hiqsimulator/spack.lock
vendored
Normal file
File diff suppressed because it is too large
Load Diff
25
env/rhel7/py-hiqsimulator/spack.yaml
vendored
Normal file
25
env/rhel7/py-hiqsimulator/spack.yaml
vendored
Normal file
@ -0,0 +1,25 @@
|
||||
spack:
|
||||
upstreams:
|
||||
spack-instance-1:
|
||||
install_tree: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack
|
||||
config:
|
||||
build_stage:
|
||||
- /scratch/$user/spack-stage
|
||||
install_tree:
|
||||
root: /data/user/$user/spack-install
|
||||
concretizer:
|
||||
unify: true
|
||||
include:
|
||||
- ../sysconfigs/modules.yaml
|
||||
- ../sysconfigs/compilers.yaml
|
||||
- ../sysconfigs/packages.yaml
|
||||
repos:
|
||||
- ../../../
|
||||
specs:
|
||||
- openmpi%gcc@12.1.0
|
||||
- py-hiqsimulator@develop%gcc@12.1.0
|
||||
develop:
|
||||
py-hiqsimulator:
|
||||
path: /scratch/$user/spack-dev/HiQsimulator
|
||||
spec: py-hiqsimulator@develop%gcc@12.1.0
|
||||
view: false
|
||||
16554
env/rhel7/stable/spack.lock
vendored
Normal file
16554
env/rhel7/stable/spack.lock
vendored
Normal file
File diff suppressed because it is too large
Load Diff
54
env/rhel7/stable/spack.yaml
vendored
Normal file
54
env/rhel7/stable/spack.yaml
vendored
Normal file
@ -0,0 +1,54 @@
|
||||
spack:
|
||||
concretizer:
|
||||
unify: when_possible
|
||||
config:
|
||||
build_stage:
|
||||
- /scratch/spack/spack-stage
|
||||
install_missing_compilers: true
|
||||
definitions:
|
||||
- gcc_mpi:
|
||||
- ^openmpi%gcc
|
||||
- gcc_6.1.0_pckgs:
|
||||
- trilinos@11.14.3 +mpi+cuda cuda_arch=60 ~tpetra
|
||||
- gcc_12.1.0_pckgs:
|
||||
- gromacs@2022.5 +mpi
|
||||
- h5hut@2.0.0rc3 +mpi
|
||||
- lammps@20221222
|
||||
- quantum-espresso@7.0 hdf5=parallel
|
||||
- trilinos@13.4.1
|
||||
- intel_mpi:
|
||||
- ^intel-oneapi-mpi@2021.8.0
|
||||
- intel_pckgs:
|
||||
- gromacs@2022.5
|
||||
- nvhpc_mpi:
|
||||
- ^openmpi%nvhpc
|
||||
- nvhpc_pckgs:
|
||||
- quantum-espresso@7.0 +mpi+cuda hdf5=parallel
|
||||
include:
|
||||
- ../sysconfigs/packages.yaml
|
||||
- ../sysconfigs/compilers.yaml
|
||||
- ../sysconfigs/modules.yaml
|
||||
specs:
|
||||
- gams@31.1.1
|
||||
- matrix:
|
||||
- [$gcc_6.1.0_pckgs]
|
||||
- [$gcc_mpi]
|
||||
- [^openblas]
|
||||
- ['%gcc@6.1.0']
|
||||
- matrix:
|
||||
- [$gcc_12.1.0_pckgs]
|
||||
- [$gcc_mpi]
|
||||
- [^hdf5%gcc@12.1.0]
|
||||
- [^openblas]
|
||||
- ['%gcc@12.1.0']
|
||||
- matrix:
|
||||
- [$intel_pckgs]
|
||||
- [$intel_mpi]
|
||||
- [^intel-oneapi-mkl]
|
||||
- ['%oneapi@2022.2.1']
|
||||
- matrix:
|
||||
- [$nvhpc_pckgs]
|
||||
- [$nvhpc_mpi]
|
||||
- [^hdf5%nvhpc@23.1]
|
||||
- ['%nvhpc@23.1']
|
||||
view: false
|
||||
53
env/rhel7/sysconfigs/compilers.yaml
vendored
Normal file
53
env/rhel7/sysconfigs/compilers.yaml
vendored
Normal file
@ -0,0 +1,53 @@
|
||||
compilers:
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /usr/bin/gcc
|
||||
cxx: /usr/bin/g++
|
||||
f77: /usr/bin/gfortran
|
||||
fc: /usr/bin/gfortran
|
||||
spec: gcc@4.8.5
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/gcc/9.5.0/bin/gcc
|
||||
cxx: /opt/psi/Programming/gcc/9.5.0/bin/g++
|
||||
f77: /opt/psi/Programming/gcc/9.5.0/bin/gfortran
|
||||
fc: /opt/psi/Programming/gcc/9.5.0/bin/gfortran
|
||||
spec: gcc@9.5.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/gcc/12.1.0/bin/gcc
|
||||
cxx: /opt/psi/Programming/gcc/12.1.0/bin/g++
|
||||
f77: /opt/psi/Programming/gcc/12.1.0/bin/gfortran
|
||||
fc: /opt/psi/Programming/gcc/12.1.0/bin/gfortran
|
||||
spec: gcc@12.1.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack/linux-rhel7-haswell/gcc-12.1.0/nvhpc-23.1-6barulbmh2l6pgbzulzcyta4kb57csgu/Linux_x86_64/23.1/compilers/bin/nvc
|
||||
cxx: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack/linux-rhel7-haswell/gcc-12.1.0/nvhpc-23.1-6barulbmh2l6pgbzulzcyta4kb57csgu/Linux_x86_64/23.1/compilers/bin/nvc++
|
||||
f77: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack/linux-rhel7-haswell/gcc-12.1.0/nvhpc-23.1-6barulbmh2l6pgbzulzcyta4kb57csgu/Linux_x86_64/23.1/compilers/bin/nvfortran
|
||||
fc: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack/linux-rhel7-haswell/gcc-12.1.0/nvhpc-23.1-6barulbmh2l6pgbzulzcyta4kb57csgu/Linux_x86_64/23.1/compilers/bin/nvfortran
|
||||
spec: nvhpc@23.1
|
||||
target: x86_64
|
||||
108
env/rhel7/sysconfigs/modules.yaml
vendored
Normal file
108
env/rhel7/sysconfigs/modules.yaml
vendored
Normal file
@ -0,0 +1,108 @@
|
||||
modules:
|
||||
default:
|
||||
tcl:
|
||||
hash_length: 3
|
||||
projections:
|
||||
all: '{name}/{version}-{compiler.name}-{compiler.version}'
|
||||
exclude: ['at-spi2-atk', 'at-spi2-core', 'libxft', 'atk', 'libxi', 'libxkbcommon',' libxkbfile', 'bdftopcf','berkeley-db',
|
||||
'libxrandr','bison@3.8.2', 'libxrender','libxslt','bzip2','libxtst','cairo','libyaml','libzmq','dbus','diffutils','mkfontdir',
|
||||
'docbook-xml', 'mkfontscale','docbook-xsl','msgpack-c', 'elfutils', 'munge','expat', 'ncurses','fixesproto', 'numactl', 'flex',
|
||||
'font-util', 'fontconfig', 'fontsproto','freetype', 'pango', 'gawk', 'pcre', 'pcre2', 'gdbm', 'gdk-pixbuf', 'gettext', 'glib',
|
||||
'gobject-introspection', 'gperf','gtkplus', 'harfbuzz','http-parser', 'inputproto', 'intltool','jansson','jemalloc','json-c',
|
||||
'json-glib','kbproto', 'pixman', 'pkg-config', 'pmix', 'libaio', 'libbsd', 'libedit','libepoxy','libevent','libffi','libfontenc',
|
||||
'libgcrypt','libgpg-error','libice','libiconv', 'libidn2','libjwt', 'libmd',' randrproto', 'readline', 'recordproto','renderproto',
|
||||
'shared-mime-info', 'sqlite','libpciaccess','libpthread-stubs', 'libsm','libsodium','libtool', 'libunistring', 'libx11', 'libxau',
|
||||
'lixcb', 'util-linux-uuid', 'util-macros', 'xcb-proto', 'xextproto', 'xkbcomp','xkbdata','xmlto','xproto','xrandr','xz','zlib',
|
||||
'libxcrypt', 'libxdmcp', 'libxext', 'libxfixes', 'xtrans', 'zstd', 'librsvg', 'libxfont', 'libxcb', 'fribidi', 'kokkos-nvcc-wrapper']
|
||||
all:
|
||||
autoload: direct
|
||||
conflict:
|
||||
- '{name}'
|
||||
environment:
|
||||
set:
|
||||
${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
|
||||
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib'
|
||||
${PACKAGE}_VERSION: '{version}'
|
||||
intel-oneapi-mpi:
|
||||
environment:
|
||||
set:
|
||||
I_MPI_CXX: 'mpiicpc'
|
||||
I_MPI_F77: 'mpiifort'
|
||||
I_MPI_F90: 'mpiifort'
|
||||
I_MPI_FC: 'mpiifort'
|
||||
I_MPI_ICC: 'mpiicc'
|
||||
MPIEXEC: 'mpiexec.hydra'
|
||||
MPIFC: 'mpiifort'
|
||||
MPIFORTRAN: 'mpiifort'
|
||||
MPIRUN: 'mpirun'
|
||||
mpich:
|
||||
environment:
|
||||
set:
|
||||
MPIEXEC: ${prefix}/bin/mpiexec
|
||||
MPIFC: ${prefix}/bin/mpif90
|
||||
MPIFORTRAN: ${prefix}/bin/mpif90
|
||||
MPIRUN: ${prefix}/bin/mpirun
|
||||
openblas:
|
||||
environment:
|
||||
set:
|
||||
BLASLIB: ${prefix}/libopenblas.a
|
||||
openmpi:
|
||||
environment:
|
||||
set:
|
||||
MPIEXEC: ${prefix}/bin/mpiexec
|
||||
MPIFC: ${prefix}/bin/mpif90
|
||||
MPIFORTRAN: ${prefix}/bin/mpif90
|
||||
MPIRUN: ${prefix}/bin/mpirun
|
||||
root:
|
||||
environment:
|
||||
set:
|
||||
ROOTSYS: ${prefix}
|
||||
cuda:
|
||||
environment:
|
||||
prepend_path:
|
||||
${PACKAGE}_PATH: '{prefix}'
|
||||
LIBRARY_PATH: '{prefix}/lib64/stubs'
|
||||
LIBRARY_PATH: '{prefix}/targets/x86_64-linux/lib/stubs'
|
||||
set:
|
||||
${PACKAGE}_DIR: '{prefix}'
|
||||
${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
|
||||
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib'
|
||||
${PACKAGE}_PATH: '{prefix}'
|
||||
${PACKAGE}_VERSION: '{version}'
|
||||
hdf5~mpi:
|
||||
environment:
|
||||
set:
|
||||
${PACKAGE}_DIR: '{prefix}'
|
||||
${PACKAGE}_HOME: '{prefix}'
|
||||
${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
|
||||
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib'
|
||||
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib64'
|
||||
${PACKAGE}_PREFIX: '{prefix}'
|
||||
${PACKAGE}_ROOT: '{prefix}'
|
||||
${PACKAGE}_VERSION: '{version}'
|
||||
prefix_inspections:
|
||||
'':
|
||||
- CMAKE_PREFIX_PATH
|
||||
bin:
|
||||
- PATH
|
||||
include:
|
||||
- C_INCLUDE_PATH
|
||||
- CPLUS_INCLUDE_PATH
|
||||
lib:
|
||||
- LIBRARY_PATH
|
||||
- LD_LIBRARY_PATH
|
||||
lib/pkgconfig:
|
||||
- PKG_CONFIG_PATH
|
||||
lib64:
|
||||
- LIBRARY_PATH
|
||||
- LD_LIBRARY_PATH
|
||||
lib64/pkgconfig:
|
||||
- PKG_CONFIG_PATH
|
||||
man:
|
||||
- MANPATH
|
||||
share/aclocal:
|
||||
- ACLOCAL_PATH
|
||||
share/man:
|
||||
- MANPATH
|
||||
share/pkgconfig:
|
||||
- PKG_CONFIG_PATH
|
||||
@ -1,35 +1,68 @@
|
||||
---
|
||||
packages:
|
||||
'%gcc':
|
||||
require: '%gcc@4.8.5'
|
||||
'%nvhpc':
|
||||
require: '%nvhpc'
|
||||
'%oneapi':
|
||||
require: '%oneapi'
|
||||
all:
|
||||
compiler:
|
||||
- gcc@12.1.0
|
||||
permissions:
|
||||
read: user
|
||||
write: user
|
||||
providers:
|
||||
pkgconfig: [ pkg-config ]
|
||||
target:
|
||||
- haswell
|
||||
providers:
|
||||
pkgconfig: [pkg-config]
|
||||
autoconf:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: autoconf@2.69
|
||||
automake:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: automake@1.13.4
|
||||
berkeley-db:
|
||||
require: '%gcc@4.8.5'
|
||||
binutils:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: binutils@2.38
|
||||
spec: binutils@2.27.44
|
||||
boost:
|
||||
require: '%gcc@4.8.5'
|
||||
bzip2:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: bzip2@1.0.6
|
||||
ca-certificates-mozilla:
|
||||
require: '%gcc@4.8.5'
|
||||
cairo:
|
||||
require: '%gcc@4.8.5'
|
||||
cmake:
|
||||
require: '@3.25.2%gcc@4.8.5'
|
||||
coreutils:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: coreutils@8.22
|
||||
cpio:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: cpio@2.11
|
||||
|
||||
ctffind:
|
||||
require: '%gcc@4.8.5'
|
||||
cuda:
|
||||
externals:
|
||||
- prefix: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack/linux-rhel7-haswell/gcc-12.1.0/nvhpc-23.1-6barulbmh2l6pgbzulzcyta4kb57csgu/Linux_x86_64/23.1/cuda/
|
||||
spec: cuda@12.0.0%nvhpc@23.1
|
||||
curl:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: curl@7.29.0
|
||||
spec: curl@7.29.0+ldap
|
||||
cvs:
|
||||
buildable: false
|
||||
externals:
|
||||
@ -44,13 +77,14 @@ packages:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: doxygen@1.8.5
|
||||
spec: doxygen@1.8.5+graphviz~mscgen
|
||||
expat:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: expat@1.6.0
|
||||
file:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: file@5.11
|
||||
@ -64,23 +98,31 @@ packages:
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: flex@2.5.37+lex
|
||||
# E.G: only available from already downloaded source, so I put it here
|
||||
fltk:
|
||||
require: '%gcc@4.8.5'
|
||||
fontconfig:
|
||||
require: '%gcc@4.8.5'
|
||||
gams:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /opt/psi/Tools/GAMS/31.1.1/gams31.1_linux_x64_64_sfx
|
||||
spec: gams@31.1.1
|
||||
spec: gams@31.1.1%gcc@4.8.5
|
||||
gawk:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: gawk@4.0.2
|
||||
gdbm:
|
||||
require: '%gcc@4.8.5'
|
||||
gettext:
|
||||
require: '%gcc@4.8.5'
|
||||
ghostscript:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: ghostscript@9.25
|
||||
git:
|
||||
buildable: false
|
||||
require: '%gcc@4.8.5'
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: git@1.8.3.1~tcltk
|
||||
@ -99,26 +141,15 @@ packages:
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: groff@1.22.2
|
||||
harfbuzz:
|
||||
require: '@5.1.0%gcc@12.1.0'
|
||||
hcoll:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /opt/mellanox/hcoll
|
||||
spec: hcoll@3.9.1927
|
||||
fftw:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: fftw@3.3.3
|
||||
intel-oneapi-mkl:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /opt/psi/Programming/intel/22.2
|
||||
spec: intel-oneapi-mkl@2022.1.0
|
||||
intel-oneapi-mpi:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /opt/psi/Programming/intel/22.2
|
||||
spec: intel-oneapi-mpi@2021.6.0
|
||||
libbsd:
|
||||
require: '%gcc@4.8.5'
|
||||
libcroco:
|
||||
buildable: false
|
||||
externals:
|
||||
@ -130,15 +161,7 @@ packages:
|
||||
- prefix: /usr
|
||||
spec: libepoxy@0.0.0
|
||||
libevent:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libevent@2.0
|
||||
libfabric:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libfabric@1.10.2
|
||||
require: '%gcc@4.8.5'
|
||||
libfuse:
|
||||
buildable: false
|
||||
externals:
|
||||
@ -149,11 +172,19 @@ packages:
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libice@6.3.0
|
||||
libiconv:
|
||||
require: '%gcc@4.8.5'
|
||||
libidn2:
|
||||
require: '%gcc@4.8.5'
|
||||
libjpeg-turbo:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libjpeg-turbo@62.1.0
|
||||
libmd:
|
||||
require: '%gcc@4.8.5'
|
||||
libpciaccess:
|
||||
require: '%gcc@4.8.5'
|
||||
libpthread:
|
||||
buildable: false
|
||||
externals:
|
||||
@ -174,11 +205,18 @@ packages:
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: librsvg@2.40.20
|
||||
libsigsegv:
|
||||
require: '%gcc@4.8.5'
|
||||
libtiff:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libtiff@5.2.0
|
||||
libtool:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libtool@2.4.2
|
||||
libx11:
|
||||
buildable: false
|
||||
externals:
|
||||
@ -194,6 +232,8 @@ packages:
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libxft@2.3.2
|
||||
libxml2:
|
||||
require: '%gcc@4.8.5'
|
||||
libxpm:
|
||||
buildable: false
|
||||
externals:
|
||||
@ -209,17 +249,13 @@ packages:
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: m4@1.4.16
|
||||
# E.G: only available from already downloaded source, so I put it here
|
||||
mxm:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /opt/psi/System/mxm/3.6.3104
|
||||
spec: mxm@3.6.3104
|
||||
ncurses:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: ncurses@5.9.20130511
|
||||
ninja:
|
||||
require: '%gcc@4.8.5'
|
||||
nlohmann-json:
|
||||
buildable: false
|
||||
externals:
|
||||
@ -230,26 +266,46 @@ packages:
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: numactl@2.0.14
|
||||
openblas:
|
||||
require: '%gcc@4.8.5'
|
||||
openmpi:
|
||||
externals:
|
||||
- prefix: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack/linux-rhel7-haswell/gcc-12.1.0/nvhpc-23.1-6barulbmh2l6pgbzulzcyta4kb57csgu/Linux_x86_64/23.1/comm_libs/openmpi4/openmpi-4.0.5
|
||||
spec: openmpi@4.0.5%nvhpc@23.1
|
||||
require:
|
||||
- one_of: [
|
||||
"openmpi@4.1.5%gcc schedulers=slurm fabrics=auto +pmi +cxx +cxx_exceptions +cuda +legacylaunchers",
|
||||
"openmpi@4.0.5%gcc schedulers=slurm fabrics=auto +pmi +cxx +cxx_exceptions +cuda +legacylaunchers",
|
||||
"openmpi@4.0.5%gcc",
|
||||
"openmpi@4.0.5%nvhpc@23.1"
|
||||
]
|
||||
openssh:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: openssh@7.4p1
|
||||
openssl:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: openssl@1.0.2k-fips
|
||||
pcre:
|
||||
pcre2:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: pcre@8.32
|
||||
spec: pcre2@8.32
|
||||
perl:
|
||||
require: '%gcc@4.8.5'
|
||||
pkg-config:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: pkg-config@0.27.1
|
||||
py-fypp:
|
||||
require: '%gcc@4.8.5'
|
||||
python:
|
||||
require: '%gcc@4.8.5'
|
||||
readline:
|
||||
require: '%gcc@4.8.5'
|
||||
rsync:
|
||||
buildable: false
|
||||
externals:
|
||||
@ -265,6 +321,8 @@ packages:
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: sed@4.2.2
|
||||
slurm:
|
||||
require: '+pmix +hwloc +gtk +readline +restd +mariadb'
|
||||
sqlite:
|
||||
buildable: false
|
||||
externals:
|
||||
@ -285,13 +343,27 @@ packages:
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: texinfo@5.1
|
||||
unuran:
|
||||
require: '%gcc@4.8.5'
|
||||
util-linux-uuid:
|
||||
require: '%gcc@4.8.5'
|
||||
util-macros:
|
||||
require: '%gcc@4.8.5'
|
||||
valgrind:
|
||||
require: '%gcc@4.8.5'
|
||||
xerces-c:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: xerces-c@3.1
|
||||
xxhash:
|
||||
require: '%gcc@4.8.5'
|
||||
xz:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: xz@5.2.2
|
||||
zlib:
|
||||
require: '%gcc@4.8.5'
|
||||
zstd:
|
||||
require: '%gcc@4.8.5'
|
||||
16169
env/rhel7/unstable/spack.lock
vendored
Normal file
16169
env/rhel7/unstable/spack.lock
vendored
Normal file
File diff suppressed because it is too large
Load Diff
140
env/rhel7/unstable/spack.yaml
vendored
Normal file
140
env/rhel7/unstable/spack.yaml
vendored
Normal file
@ -0,0 +1,140 @@
|
||||
spack:
|
||||
config:
|
||||
build_stage:
|
||||
- /scratch/spack/spack-stage
|
||||
install_missing_compilers: true
|
||||
concretizer:
|
||||
unify: when_possible
|
||||
include:
|
||||
- ../sysconfigs/packages.yaml
|
||||
- ../sysconfigs/compilers.yaml
|
||||
- ../sysconfigs/modules.yaml
|
||||
definitions:
|
||||
- gcc_mpi:
|
||||
- ^openmpi%gcc
|
||||
- gcc_6.1.0_pckgs:
|
||||
- trilinos +mpi+cuda cuda_arch=60 ~tpetra
|
||||
- gcc_12.1.0_pckgs:
|
||||
- gromacs +mpi
|
||||
- h5hut +mpi
|
||||
- lammps
|
||||
- quantum-espresso hdf5=parallel
|
||||
- trilinos
|
||||
- intel_mpi:
|
||||
- ^intel-oneapi-mpi@2021.8.0
|
||||
- intel_pckgs:
|
||||
- gromacs@2022.4
|
||||
- nvhpc_mpi:
|
||||
- ^openmpi%nvhpc
|
||||
- nvhpc_pckgs:
|
||||
- quantum-espresso +mpi+cuda hdf5=parallel
|
||||
specs:
|
||||
- matrix:
|
||||
- [$gcc_12.1.0_pckgs]
|
||||
- [$gcc_mpi]
|
||||
- [^hdf5%gcc@12.1.0]
|
||||
- [^openblas]
|
||||
- ['%gcc@12.1.0']
|
||||
- matrix:
|
||||
- [$intel_pckgs]
|
||||
- [$intel_mpi]
|
||||
- [^intel-oneapi-mkl]
|
||||
- ['%oneapi@2022.2.1']
|
||||
- matrix:
|
||||
- [$nvhpc_pckgs]
|
||||
- [$nvhpc_mpi]
|
||||
- [^hdf5%nvhpc@23.1]
|
||||
- ['%nvhpc@23.1']
|
||||
view: false
|
||||
compilers:
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /usr/bin/gcc
|
||||
cxx: /usr/bin/g++
|
||||
f77: /usr/bin/gfortran
|
||||
fc: /usr/bin/gfortran
|
||||
spec: gcc@4.8.5
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/gcc/6.1.0/bin/gcc
|
||||
cxx: /opt/psi/Programming/gcc/6.1.0/bin/g++
|
||||
f77: /opt/psi/Programming/gcc/6.1.0/bin/gfortran
|
||||
fc: /opt/psi/Programming/gcc/6.1.0/bin/gfortran
|
||||
spec: gcc@6.1.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /opt/psi/Programming/gcc/12.1.0/bin/gcc
|
||||
cxx: /opt/psi/Programming/gcc/12.1.0/bin/g++
|
||||
f77: /opt/psi/Programming/gcc/12.1.0/bin/gfortran
|
||||
fc: /opt/psi/Programming/gcc/12.1.0/bin/gfortran
|
||||
spec: gcc@12.1.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules: []
|
||||
operating_system: rhel7
|
||||
paths:
|
||||
cc: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack/linux-rhel7-haswell/gcc-12.1.0/nvhpc-23.1-6barulbmh2l6pgbzulzcyta4kb57csgu/Linux_x86_64/23.1/compilers/bin/nvc
|
||||
cxx: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack/linux-rhel7-haswell/gcc-12.1.0/nvhpc-23.1-6barulbmh2l6pgbzulzcyta4kb57csgu/Linux_x86_64/23.1/compilers/bin/nvc++
|
||||
f77: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack/linux-rhel7-haswell/gcc-12.1.0/nvhpc-23.1-6barulbmh2l6pgbzulzcyta4kb57csgu/Linux_x86_64/23.1/compilers/bin/nvfortran
|
||||
fc: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack/linux-rhel7-haswell/gcc-12.1.0/nvhpc-23.1-6barulbmh2l6pgbzulzcyta4kb57csgu/Linux_x86_64/23.1/compilers/bin/nvfortran
|
||||
spec: nvhpc@23.1
|
||||
target: x86_64
|
||||
- compiler:
|
||||
spec: gcc@4.8.5
|
||||
paths:
|
||||
cc: /usr/bin/gcc
|
||||
cxx: /usr/bin/g++
|
||||
f77: /usr/bin/gfortran
|
||||
fc: /usr/bin/gfortran
|
||||
flags: {}
|
||||
operating_system: rhel7
|
||||
target: x86_64
|
||||
modules: []
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
- compiler:
|
||||
spec: dpcpp@2022.2.1
|
||||
paths:
|
||||
cc: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack/linux-rhel7-haswell/gcc-12.1.0/intel-oneapi-compilers-2022.2.1-33g2lmhbfkd2kx2bhwbetcnf2zk625t7/compiler/2022.2.1/linux/bin/icx
|
||||
cxx: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack/linux-rhel7-haswell/gcc-12.1.0/intel-oneapi-compilers-2022.2.1-33g2lmhbfkd2kx2bhwbetcnf2zk625t7/compiler/2022.2.1/linux/bin/dpcpp
|
||||
f77: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack/linux-rhel7-haswell/gcc-12.1.0/intel-oneapi-compilers-2022.2.1-33g2lmhbfkd2kx2bhwbetcnf2zk625t7/compiler/2022.2.1/linux/bin/ifx
|
||||
fc: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack/linux-rhel7-haswell/gcc-12.1.0/intel-oneapi-compilers-2022.2.1-33g2lmhbfkd2kx2bhwbetcnf2zk625t7/compiler/2022.2.1/linux/bin/ifx
|
||||
flags: {}
|
||||
operating_system: rhel7
|
||||
target: x86_64
|
||||
modules: []
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
- compiler:
|
||||
spec: oneapi@2022.2.1
|
||||
paths:
|
||||
cc: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack/linux-rhel7-haswell/gcc-12.1.0/intel-oneapi-compilers-2022.2.1-33g2lmhbfkd2kx2bhwbetcnf2zk625t7/compiler/2022.2.1/linux/bin/icx
|
||||
cxx: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack/linux-rhel7-haswell/gcc-12.1.0/intel-oneapi-compilers-2022.2.1-33g2lmhbfkd2kx2bhwbetcnf2zk625t7/compiler/2022.2.1/linux/bin/icpx
|
||||
f77: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack/linux-rhel7-haswell/gcc-12.1.0/intel-oneapi-compilers-2022.2.1-33g2lmhbfkd2kx2bhwbetcnf2zk625t7/compiler/2022.2.1/linux/bin/ifx
|
||||
fc: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack/linux-rhel7-haswell/gcc-12.1.0/intel-oneapi-compilers-2022.2.1-33g2lmhbfkd2kx2bhwbetcnf2zk625t7/compiler/2022.2.1/linux/bin/ifx
|
||||
flags: {}
|
||||
operating_system: rhel7
|
||||
target: x86_64
|
||||
modules: []
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
24
env/sles15/ffbidx/spack.yaml
vendored
Normal file
24
env/sles15/ffbidx/spack.yaml
vendored
Normal file
@ -0,0 +1,24 @@
|
||||
spack:
|
||||
upstreams:
|
||||
spack-instance-1:
|
||||
install_tree: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack
|
||||
config:
|
||||
build_stage:
|
||||
- /scratch/$user/spack-stage
|
||||
install_tree:
|
||||
root: /data/user/$user/spack-install
|
||||
concretizer:
|
||||
unify: true
|
||||
include:
|
||||
- ../sysconfigs/modules.yaml
|
||||
- ../sysconfigs/compilers.yaml
|
||||
- ../sysconfigs/packages.yaml
|
||||
repos:
|
||||
- ../../../
|
||||
specs:
|
||||
- openblas
|
||||
- ffbidx@main%gcc@12.1.0+python+simple_data_files+simple_data_indexer+test_all cuda_arch=60
|
||||
develop:
|
||||
ffbidx:
|
||||
path: /scratch/$user/spack-dev/fast-feedback-indexer
|
||||
spec: ffbidx@main+python+simple_data_files+simple_data_indexer+test_all cuda_arch=60
|
||||
13699
env/sles15/hyquas/spack.lock
vendored
Normal file
13699
env/sles15/hyquas/spack.lock
vendored
Normal file
File diff suppressed because it is too large
Load Diff
31
env/sles15/hyquas/spack.yaml
vendored
Normal file
31
env/sles15/hyquas/spack.yaml
vendored
Normal file
@ -0,0 +1,31 @@
|
||||
spack:
|
||||
upstreams:
|
||||
spack-instance-1:
|
||||
install_tree: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack
|
||||
config:
|
||||
build_stage:
|
||||
- /scratch/$user/spack-stage
|
||||
install_tree:
|
||||
root: /data/user/$user/spack-install
|
||||
concretizer:
|
||||
unify: true
|
||||
include:
|
||||
- ../sysconfigs/modules.yaml
|
||||
- ../sysconfigs/compilers.yaml
|
||||
- ../sysconfigs/packages.yaml
|
||||
repos:
|
||||
- ../../../
|
||||
specs:
|
||||
- git-lfs
|
||||
- cmake@3.25.2%gcc@12.1.0
|
||||
- openmpi@4.1.5%gcc schedulers=slurm fabrics=auto +pmi +cxx +cxx_exceptions +cuda
|
||||
+legacylaunchers ^slurm +pmix +hwloc +gtk +readline +restd +mariadb
|
||||
- cuda@11.0.2
|
||||
- hyquas@main%gcc+cuda cuda_arch=70 ~mpi+schedule+use_double+micro_bench+eval_pp~disable_assert
|
||||
backend=mix mat_size=7
|
||||
develop:
|
||||
hyquas:
|
||||
path: /scratch/$user/spack-dev/HyQuas
|
||||
spec: hyquas@main%gcc+cuda cuda_arch=70 ~mpi+schedule+use_double+micro_bench+eval_pp~disable_assert
|
||||
backend=mix mat_size=7
|
||||
view: false
|
||||
5689
env/sles15/py-hiqsimulator/spack.lock
vendored
Normal file
5689
env/sles15/py-hiqsimulator/spack.lock
vendored
Normal file
File diff suppressed because it is too large
Load Diff
25
env/sles15/py-hiqsimulator/spack.yaml
vendored
Normal file
25
env/sles15/py-hiqsimulator/spack.yaml
vendored
Normal file
@ -0,0 +1,25 @@
|
||||
spack:
|
||||
upstreams:
|
||||
spack-instance-1:
|
||||
install_tree: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack
|
||||
config:
|
||||
build_stage:
|
||||
- /scratch/$user/spack-stage
|
||||
install_tree:
|
||||
root: /data/user/$user/spack-install
|
||||
concretizer:
|
||||
unify: true
|
||||
include:
|
||||
- ../sysconfigs/modules.yaml
|
||||
- ../sysconfigs/compilers.yaml
|
||||
- ../sysconfigs/packages.yaml
|
||||
repos:
|
||||
- ../../../
|
||||
specs:
|
||||
- openmpi@4.1.5%gcc
|
||||
- py-hiqsimulator@develop%gcc
|
||||
develop:
|
||||
py-hiqsimulator:
|
||||
path: /scratch/$user/spack-dev/HiQsimulator
|
||||
spec: py-hiqsimulator@develop%gcc
|
||||
view: false
|
||||
10
env/sles15/py-hiqsimulator/test/run.slurm
vendored
Normal file
10
env/sles15/py-hiqsimulator/test/run.slurm
vendored
Normal file
@ -0,0 +1,10 @@
|
||||
#!/usr/bin/env bash
|
||||
|
||||
#SBATCH -N 4 # 4 nodes are requested
|
||||
#SBATCH -t 00:03:00 # Walltime, 3 minutes
|
||||
#SBATCH -n 8 # 8 processes are requested
|
||||
#SBATCH --ntasks-per-socket=1 # 1 process per allocated socket
|
||||
#SBATCH --hint=compute_bound # Use all cores in each socket, one thread per core
|
||||
#SBATCH --exclusive # node should not be shared with other jobs
|
||||
|
||||
mpirun python3 ./examples/teleport_mpi.py # Execute program
|
||||
18585
env/sles15/stable/spack.lock
vendored
Normal file
18585
env/sles15/stable/spack.lock
vendored
Normal file
File diff suppressed because it is too large
Load Diff
66
env/sles15/stable/spack.yaml
vendored
Normal file
66
env/sles15/stable/spack.yaml
vendored
Normal file
@ -0,0 +1,66 @@
|
||||
spack:
|
||||
concretizer:
|
||||
unify: false
|
||||
config:
|
||||
build_stage:
|
||||
- /scratch/spack/spack-stage
|
||||
definitions:
|
||||
- aocc_mpi:
|
||||
- ^cray-mpich
|
||||
- aocc_pckgs:
|
||||
- gromacs@2021.7
|
||||
- cce_mpi:
|
||||
- ^cray-mpich
|
||||
- cce_pckgs:
|
||||
- gromacs@2021.7
|
||||
- gcc_7.5.0_mpi:
|
||||
- ^openmpi@4.1.5
|
||||
- gcc_11.2.0_mpi:
|
||||
- ^cray-mpich
|
||||
- gcc_7.5.0_pckgs:
|
||||
- trilinos@11.14.3 +mpi+cuda cuda_arch=60 ~tpetra
|
||||
- gcc_11.2.0_pckgs:
|
||||
- gams@31.1.1
|
||||
- gromacs@2022.5 +mpi
|
||||
- h5hut@2.0.0rc3 +mpi
|
||||
- lammps@20221222
|
||||
- trilinos@13.4.1 ~fortran
|
||||
- intel_mpi:
|
||||
- ^cray-mpich
|
||||
- intel_pckgs:
|
||||
- gromacs@2021.7
|
||||
- nvhpc_mpi:
|
||||
- ^cray-mpich
|
||||
- nvhpc_pckgs:
|
||||
- quantum-espresso@7.0 +mpi+cuda
|
||||
include:
|
||||
- ../sysconfigs/packages.yaml
|
||||
- ../sysconfigs/compilers.yaml
|
||||
- ../sysconfigs/modules.yaml
|
||||
specs:
|
||||
- matrix:
|
||||
- [$aocc_pckgs]
|
||||
- [$aocc_mpi]
|
||||
- ['%aocc@3.1.0']
|
||||
- matrix:
|
||||
- [$cce_pckgs]
|
||||
- [$cce_mpi]
|
||||
- ['%cce@13.0.0']
|
||||
- matrix:
|
||||
- [$gcc_7.5.0_pckgs]
|
||||
- [$gcc_7.5.0_mpi]
|
||||
- [^openblas]
|
||||
- ['%gcc@7.5.0']
|
||||
- matrix:
|
||||
- [$gcc_11.2.0_pckgs]
|
||||
- [$gcc_11.2.0_mpi]
|
||||
- ['%gcc@11.2.0']
|
||||
- matrix:
|
||||
- [$nvhpc_pckgs]
|
||||
- [$nvhpc_mpi]
|
||||
- ['%nvhpc@20.9']
|
||||
- matrix:
|
||||
- [$intel_pckgs]
|
||||
- [$intel_mpi]
|
||||
- ['%oneapi@2021.2.0']
|
||||
view: false
|
||||
111
env/sles15/sysconfigs/compilers.yaml
vendored
Normal file
111
env/sles15/sysconfigs/compilers.yaml
vendored
Normal file
@ -0,0 +1,111 @@
|
||||
compilers:
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules:
|
||||
- PrgEnv-cray/8.3.0
|
||||
- cce/13.0.0
|
||||
- libfabric/1.15.2.0
|
||||
operating_system: sles15
|
||||
paths:
|
||||
cc: cc
|
||||
cxx: CC
|
||||
f77: ftn
|
||||
fc: ftn
|
||||
spec: cce@13.0.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules:
|
||||
- PrgEnv-gnu/8.3.0
|
||||
- gcc/11.2.0
|
||||
- libfabric/1.15.2.0
|
||||
operating_system: sles15
|
||||
paths:
|
||||
cc: cc
|
||||
cxx: CC
|
||||
f77: ftn
|
||||
fc: ftn
|
||||
spec: gcc@11.2.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules:
|
||||
- libfabric/1.15.2.0
|
||||
operating_system: sles15
|
||||
paths:
|
||||
cc: /usr/bin/gcc
|
||||
cxx: /usr/bin/g++
|
||||
f77: /usr/bin/gfortran
|
||||
fc: /usr/bin/gfortran
|
||||
spec: gcc@7.5.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules:
|
||||
- PrgEnv-nvidia/8.3.0
|
||||
- nvidia/20.9
|
||||
- libfabric/1.15.2.0
|
||||
operating_system: sles15
|
||||
paths:
|
||||
cc: cc
|
||||
cxx: CC
|
||||
f77: ftn
|
||||
fc: ftn
|
||||
spec: nvhpc@20.9
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules:
|
||||
- PrgEnv-intel/8.3.0
|
||||
- intel/2021.2.0
|
||||
- libfabric/1.15.2.0
|
||||
operating_system: sles15
|
||||
paths:
|
||||
cc: cc
|
||||
cxx: CC
|
||||
f77: ftn
|
||||
fc: ftn
|
||||
spec: intel@2021.2.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules:
|
||||
- PrgEnv-intel/8.3.0
|
||||
- intel-oneapi/2021.2.0
|
||||
- libfabric/1.15.2.0
|
||||
operating_system: sles15
|
||||
paths:
|
||||
cc: cc
|
||||
cxx: CC
|
||||
f77: ftn
|
||||
fc: ftn
|
||||
spec: oneapi@2021.2.0
|
||||
target: x86_64
|
||||
- compiler:
|
||||
environment: {}
|
||||
extra_rpaths: []
|
||||
flags: {}
|
||||
modules:
|
||||
- PrgEnv-aocc/8.3.0
|
||||
- aocc/3.1.0
|
||||
- libfabric/1.15.2.0
|
||||
operating_system: sles15
|
||||
paths:
|
||||
cc: cc
|
||||
cxx: CC
|
||||
f77: ftn
|
||||
fc: ftn
|
||||
spec: aocc@3.1.0
|
||||
target: x86_64
|
||||
96
env/sles15/sysconfigs/modules.yaml
vendored
Normal file
96
env/sles15/sysconfigs/modules.yaml
vendored
Normal file
@ -0,0 +1,96 @@
|
||||
modules:
|
||||
default:
|
||||
tcl:
|
||||
blacklist_implicits: true
|
||||
all:
|
||||
autoload: direct
|
||||
conflict:
|
||||
- '{name}'
|
||||
environment:
|
||||
set:
|
||||
${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
|
||||
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib'
|
||||
${PACKAGE}_VERSION: '{version}'
|
||||
intel-oneapi-mpi:
|
||||
environment:
|
||||
set:
|
||||
I_MPI_CXX: 'mpiicpc'
|
||||
I_MPI_F77: 'mpiifort'
|
||||
I_MPI_F90: 'mpiifort'
|
||||
I_MPI_FC: 'mpiifort'
|
||||
I_MPI_ICC: 'mpiicc'
|
||||
MPIEXEC: 'mpiexec.hydra'
|
||||
MPIFC: 'mpiifort'
|
||||
MPIFORTRAN: 'mpiifort'
|
||||
MPIRUN: 'mpirun'
|
||||
mpich:
|
||||
environment:
|
||||
set:
|
||||
MPIEXEC: ${prefix}/bin/mpiexec
|
||||
MPIFC: ${prefix}/bin/mpif90
|
||||
MPIFORTRAN: ${prefix}/bin/mpif90
|
||||
MPIRUN: ${prefix}/bin/mpirun
|
||||
openblas:
|
||||
environment:
|
||||
set:
|
||||
BLASLIB: ${prefix}/libopenblas.a
|
||||
openmpi:
|
||||
environment:
|
||||
set:
|
||||
MPIEXEC: ${prefix}/bin/mpiexec
|
||||
MPIFC: ${prefix}/bin/mpif90
|
||||
MPIFORTRAN: ${prefix}/bin/mpif90
|
||||
MPIRUN: ${prefix}/bin/mpirun
|
||||
root:
|
||||
environment:
|
||||
set:
|
||||
ROOTSYS: ${prefix}
|
||||
cuda:
|
||||
environment:
|
||||
prepend_path:
|
||||
${PACKAGE}_PATH: '{prefix}'
|
||||
LIBRARY_PATH: '{prefix}/lib64/stubs'
|
||||
LIBRARY_PATH: '{prefix}/targets/x86_64-linux/lib/stubs'
|
||||
set:
|
||||
${PACKAGE}_DIR: '{prefix}'
|
||||
${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
|
||||
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib'
|
||||
${PACKAGE}_PATH: '{prefix}'
|
||||
${PACKAGE}_VERSION: '{version}'
|
||||
hdf5~mpi:
|
||||
environment:
|
||||
set:
|
||||
${PACKAGE}_DIR: '{prefix}'
|
||||
${PACKAGE}_HOME: '{prefix}'
|
||||
${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
|
||||
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib'
|
||||
${PACKAGE}_LIBRARY_DIR: '{prefix}/lib64'
|
||||
${PACKAGE}_PREFIX: '{prefix}'
|
||||
${PACKAGE}_ROOT: '{prefix}'
|
||||
${PACKAGE}_VERSION: '{version}'
|
||||
prefix_inspections:
|
||||
'':
|
||||
- CMAKE_PREFIX_PATH
|
||||
bin:
|
||||
- PATH
|
||||
include:
|
||||
- C_INCLUDE_PATH
|
||||
- CPLUS_INCLUDE_PATH
|
||||
lib:
|
||||
- LIBRARY_PATH
|
||||
- LD_LIBRARY_PATH
|
||||
lib/pkgconfig:
|
||||
- PKG_CONFIG_PATH
|
||||
lib64:
|
||||
- LIBRARY_PATH
|
||||
- LD_LIBRARY_PATH
|
||||
lib64/pkgconfig:
|
||||
- PKG_CONFIG_PATH
|
||||
man:
|
||||
- MANPATH
|
||||
share/aclocal:
|
||||
- ACLOCAL_PATH
|
||||
share/man:
|
||||
- MANPATH
|
||||
share/pkgconfig:
|
||||
- PKG_CONFIG_PATH
|
||||
281
env/sles15/sysconfigs/packages.yaml
vendored
Normal file
281
env/sles15/sysconfigs/packages.yaml
vendored
Normal file
@ -0,0 +1,281 @@
|
||||
---
|
||||
packages:
|
||||
'%aocc':
|
||||
require: '%aocc'
|
||||
'%cce':
|
||||
require: '%cce'
|
||||
'%clang':
|
||||
require: '%clang'
|
||||
'%gcc':
|
||||
require: '%gcc@7.5.0'
|
||||
'%nvhpc':
|
||||
require: '%nvhpc'
|
||||
'%oneapi':
|
||||
require: '%oneapi'
|
||||
all:
|
||||
providers:
|
||||
blas: [ cray-libsci ]
|
||||
mpi: [ cray-mpich ]
|
||||
pkgconfig: [ pkg-config ]
|
||||
target:
|
||||
- zen
|
||||
autoconf:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: autoconf@2.69
|
||||
automake:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: automake@1.15.1
|
||||
berkeley-db:
|
||||
require: '%gcc@7.5.0'
|
||||
binutils:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: binutils@2.37.20211103
|
||||
bison:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: bison@3.0.4
|
||||
boost:
|
||||
require: '%gcc@7.5.0'
|
||||
ca-certificates-mozilla:
|
||||
require: '%gcc@7.5.0'
|
||||
cairo:
|
||||
require: '%gcc@7.5.0'
|
||||
cmake:
|
||||
externals:
|
||||
- spec: cmake@3.17.0
|
||||
prefix: /usr
|
||||
require:
|
||||
- one_of: [
|
||||
"cmake@3.17.0",
|
||||
"cmake@3.25.2%gcc@7.5.0"
|
||||
]
|
||||
coreutils:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: coreutils@8.32
|
||||
cray-libsci:
|
||||
externals:
|
||||
- modules:
|
||||
- cray-libsci/21.08.1.2
|
||||
spec: cray-libsci@21.08.1.2
|
||||
cray-mpich:
|
||||
buildable: false
|
||||
externals:
|
||||
- modules:
|
||||
- cray-mpich/8.1.12
|
||||
spec: cray-mpich@8.1.12 ~wrappers
|
||||
ctffind:
|
||||
require: '%gcc@7.5.0'
|
||||
cuda:
|
||||
externals:
|
||||
- prefix: /opt/nvidia/hpc_sdk/Linux_x86_64/20.9/cuda
|
||||
spec: cuda@11.0.0%nvhpc@20.9
|
||||
curl:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: curl@7.66.0+gssapi+ldap+nghttp2
|
||||
diffutils:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: diffutils@3.6
|
||||
expat:
|
||||
require: '%gcc@7.5.0'
|
||||
fftw:
|
||||
buildable: false
|
||||
externals:
|
||||
- modules:
|
||||
- cray-fftw/3.3.8.13
|
||||
spec: fftw@3.3.8.13
|
||||
findutils:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: findutils@4.8.0
|
||||
flex:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: flex@2.6.4+lex
|
||||
fltk:
|
||||
require: '%gcc@7.5.0'
|
||||
fontconfig:
|
||||
require: '%gcc@7.5.0'
|
||||
gams:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /opt/psi/Tools/GAMS/31.1.1/gams31.1_linux_x64_64_sfx
|
||||
spec: gams@31.1.1%gcc
|
||||
gawk:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: gawk@4.2.1
|
||||
gdbm:
|
||||
require: '%gcc@7.5.0'
|
||||
gettext:
|
||||
require: '%gcc@7.5.0'
|
||||
git:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: git@2.35.3~tcltk
|
||||
gmake:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: gmake@4.2.1
|
||||
groff:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: groff@1.22.3
|
||||
hdf5:
|
||||
externals:
|
||||
- modules:
|
||||
- cray-hdf5-parallel/1.12.0.7
|
||||
spec: hdf5@1.12.0.7+mpi
|
||||
- prefix: /opt/cray/pe/hdf5-parallel/1.12.0.7/nvidia/20.7
|
||||
spec: hdf5@1.12.0.7%nvhpc+mpi
|
||||
- modules:
|
||||
- cray-hdf5/1.12.0.7
|
||||
spec: hdf5@1.12.0.7~mpi
|
||||
libbsd:
|
||||
require: '%gcc@7.5.0'
|
||||
libevent:
|
||||
require: '%gcc@7.5.0'
|
||||
libfabric:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /opt/cray/libfabric/1.15.2.0
|
||||
spec: libfabric@1.15.2.0
|
||||
libiconv:
|
||||
require: '%gcc@7.5.0'
|
||||
libidn2:
|
||||
require: '%gcc@7.5.0'
|
||||
libmd:
|
||||
require: '%gcc@7.5.0'
|
||||
libpciaccess:
|
||||
require: '%gcc@7.5.0'
|
||||
libsigsegv:
|
||||
require: '%gcc@7.5.0'
|
||||
libtool:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: libtool@2.4.6
|
||||
libxml2:
|
||||
require: '%gcc@7.5.0'
|
||||
llvm:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /opt/AMD/aocc-compiler-3.1.0
|
||||
spec: llvm@15.0.3
|
||||
m4:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: m4@1.4.18
|
||||
ncurses:
|
||||
require: '%gcc@7.5.0'
|
||||
netcdf-c:
|
||||
buildable: false
|
||||
externals:
|
||||
- modules:
|
||||
- cray-parallel-netcdf/1.12.1.7
|
||||
spec: netcdf-c@4.0.1 +mpi
|
||||
netcdf-fortran:
|
||||
buildable: false
|
||||
externals:
|
||||
- modules:
|
||||
- cray-parallel-netcdf/1.12.1.7
|
||||
spec: netcdf-fortran@4.0.1
|
||||
ninja:
|
||||
require: '%gcc@7.5.0'
|
||||
openblas:
|
||||
require: '%gcc@7.5.0'
|
||||
opengl:
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: opengl@1.7.0
|
||||
openmpi:
|
||||
externals:
|
||||
- prefix: /opt/nvidia/hpc_sdk/Linux_x86_64/20.9/comm_libs/openmpi4/openmpi-4.0.5
|
||||
spec: openmpi@4.0.5%nvhpc@20.9
|
||||
require:
|
||||
- one_of: [
|
||||
"openmpi@4.1.5%gcc@7.5.0 schedulers=slurm fabrics=auto +pmi +cxx +cxx_exceptions +cuda +legacylaunchers",
|
||||
"openmpi@4.0.5%nvhpc@20.9"
|
||||
]
|
||||
openssh:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: openssh@8.4p1
|
||||
openssl:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: openssl@1.1.1d
|
||||
perl:
|
||||
require: '%gcc@7.5.0'
|
||||
pkg-config:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: pkg-config@0.29.2
|
||||
pkgconf:
|
||||
require: '%gcc@7.5.0'
|
||||
py-fypp:
|
||||
require: '%gcc@7.5.0'
|
||||
python:
|
||||
require: '%gcc@7.5.0'
|
||||
readline:
|
||||
require: '%gcc@7.5.0'
|
||||
slurm:
|
||||
require: '+pmix +hwloc +gtk +readline +restd +mariadb ^cups'
|
||||
sqlite:
|
||||
require: '%gcc@7.5.0'
|
||||
tar:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: tar@1.34
|
||||
texinfo:
|
||||
buildable: false
|
||||
externals:
|
||||
- prefix: /usr
|
||||
spec: texinfo@6.5
|
||||
unuran:
|
||||
require: '%gcc@7.5.0'
|
||||
util-linux-uuid:
|
||||
require: '%gcc@7.5.0'
|
||||
util-macros:
|
||||
require: '%gcc@7.5.0'
|
||||
valgrind:
|
||||
buildable: false
|
||||
externals:
|
||||
- modules:
|
||||
- valgrind4hpc/2.12.8
|
||||
spec: valgrind@2.12.8
|
||||
xpmem:
|
||||
buildable: false
|
||||
externals:
|
||||
- modules:
|
||||
- xpmem/2.4.4-2.3_9.1__gff0e1d9.shasta
|
||||
spec: xpmem@2.4.4
|
||||
xxhash:
|
||||
require: '%gcc@7.5.0'
|
||||
zlib:
|
||||
require: '%gcc@7.5.0'
|
||||
zstd:
|
||||
require: '%gcc@7.5.0'
|
||||
52
env/sles15/unstable/spack.yaml
vendored
Normal file
52
env/sles15/unstable/spack.yaml
vendored
Normal file
@ -0,0 +1,52 @@
|
||||
spack:
|
||||
concretizer:
|
||||
unify: when_possible
|
||||
config:
|
||||
build_stage:
|
||||
- /scratch/spack/spack-stage
|
||||
definitions:
|
||||
- aocc_mpi:
|
||||
- ^cray-mpich
|
||||
- aocc_pckgs:
|
||||
- gromacs@2022.5
|
||||
- cce_mpi:
|
||||
- ^cray-mpich
|
||||
- cce_pckgs:
|
||||
- gromacs@2022.5
|
||||
- gcc_11.2.0_mpi:
|
||||
- ^cray-mpich
|
||||
- gcc_11.2.0_pckgs:
|
||||
- gromacs@2023 +mpi +cuda
|
||||
- h5hut +mpi
|
||||
- lammps
|
||||
- trilinos ~fortran
|
||||
- intel_mpi:
|
||||
- ^cray-mpich
|
||||
- intel_pckgs:
|
||||
- gromacs@2022.5
|
||||
- nvhpc_mpi:
|
||||
- ^cray-mpich
|
||||
- nvhpc_pckgs:
|
||||
- quantum-espresso +mpi+cuda hdf5=parallel
|
||||
include:
|
||||
- ../sysconfigs/packages.yaml
|
||||
- ../sysconfigs/compilers.yaml
|
||||
- ../sysconfigs/modules.yaml
|
||||
specs:
|
||||
- matrix:
|
||||
- [$aocc_pckgs]
|
||||
- [$aocc_mpi]
|
||||
- ['%aocc@3.1.0']
|
||||
- matrix:
|
||||
- [$cce_pckgs]
|
||||
- [$cce_mpi]
|
||||
- ['%cce@13.0.0']
|
||||
- matrix:
|
||||
- [$gcc_11.2.0_pckgs]
|
||||
- [$gcc_11.2.0_mpi]
|
||||
- ['%gcc@11.2.0']
|
||||
- matrix:
|
||||
- [$nvhpc_pckgs]
|
||||
- [$nvhpc_mpi]
|
||||
- ['%nvhpc@20.9']
|
||||
view: false
|
||||
Reference in New Issue
Block a user