From adb8e3eb094a7ef31ca1b920e6eeed5fa41833be Mon Sep 17 00:00:00 2001 From: germann_e Date: Thu, 27 Apr 2023 08:06:59 +0000 Subject: [PATCH] Spack Prototype for PSI --- .gitignore | 3 + .gitlab-ci.yml | 23 +- env/merlin/all/packages/cp2k/package.py | 796 - env/merlin/all/repo.yaml | 2 - env/merlin/all/spack.yaml | 661 - env/merlin/all/sysconfigs/compilers.yaml | 106 - env/merlin/all/sysconfigs/config.yaml | 6 - env/merlin/ffbidx/repo.yaml | 2 - env/merlin/ffbidx/spack.yaml | 11 - env/merlin/ffbidx/sysconfigs/compilers.yaml | 93 - env/merlin/ffbidx/sysconfigs/config.yaml | 4 - env/merlin/ffbidx/sysconfigs/packages.yaml | 282 - env/merlin/hyquas/repo.yaml | 2 - env/merlin/hyquas/spack.yaml | 16 - env/merlin/hyquas/sysconfigs/compilers.yaml | 93 - env/merlin/hyquas/sysconfigs/config.yaml | 4 - env/merlin/hyquas/sysconfigs/packages.yaml | 282 - env/merlin/py-hiqsimulator/repo.yaml | 2 - env/merlin/py-hiqsimulator/spack.yaml | 13 - .../py-hiqsimulator/sysconfigs/compilers.yaml | 93 - .../py-hiqsimulator/sysconfigs/config.yaml | 4 - .../py-hiqsimulator/sysconfigs/packages.yaml | 297 - env/rhel7/ffbidx/spack.yaml | 24 + env/rhel7/hyquas/spack.lock | 13699 ++++++++++++ env/rhel7/hyquas/spack.yaml | 27 + env/rhel7/py-hiqsimulator/spack.lock | 5689 +++++ env/rhel7/py-hiqsimulator/spack.yaml | 25 + .../py-hiqsimulator/test/run.slurm | 0 env/rhel7/stable/spack.lock | 16554 ++++++++++++++ env/rhel7/stable/spack.yaml | 54 + env/rhel7/sysconfigs/compilers.yaml | 53 + env/rhel7/sysconfigs/modules.yaml | 108 + .../all => rhel7}/sysconfigs/packages.yaml | 166 +- env/rhel7/unstable/spack.lock | 16169 ++++++++++++++ env/rhel7/unstable/spack.yaml | 140 + env/sles15/ffbidx/spack.yaml | 24 + env/sles15/hyquas/spack.lock | 13699 ++++++++++++ env/sles15/hyquas/spack.yaml | 31 + env/sles15/py-hiqsimulator/spack.lock | 5689 +++++ env/sles15/py-hiqsimulator/spack.yaml | 25 + env/sles15/py-hiqsimulator/test/run.slurm | 10 + env/sles15/stable/spack.lock | 18585 ++++++++++++++++ env/sles15/stable/spack.yaml | 66 + env/sles15/sysconfigs/compilers.yaml | 111 + env/sles15/sysconfigs/modules.yaml | 96 + env/sles15/sysconfigs/packages.yaml | 281 + env/sles15/unstable/spack.yaml | 52 + .../packages => packages}/ffbidx/package.py | 0 .../packages => packages}/hyquas/package.py | 0 .../py-hiqsimulator/cmake-glog.patch | 0 .../py-hiqsimulator/package.py | 0 .../py-projectq/package.py | 0 repo.yaml | 2 + 53 files changed, 91348 insertions(+), 2826 deletions(-) create mode 100644 .gitignore delete mode 100644 env/merlin/all/packages/cp2k/package.py delete mode 100644 env/merlin/all/repo.yaml delete mode 100644 env/merlin/all/spack.yaml delete mode 100644 env/merlin/all/sysconfigs/compilers.yaml delete mode 100644 env/merlin/all/sysconfigs/config.yaml delete mode 100644 env/merlin/ffbidx/repo.yaml delete mode 100644 env/merlin/ffbidx/spack.yaml delete mode 100644 env/merlin/ffbidx/sysconfigs/compilers.yaml delete mode 100644 env/merlin/ffbidx/sysconfigs/config.yaml delete mode 100644 env/merlin/ffbidx/sysconfigs/packages.yaml delete mode 100644 env/merlin/hyquas/repo.yaml delete mode 100644 env/merlin/hyquas/spack.yaml delete mode 100644 env/merlin/hyquas/sysconfigs/compilers.yaml delete mode 100644 env/merlin/hyquas/sysconfigs/config.yaml delete mode 100644 env/merlin/hyquas/sysconfigs/packages.yaml delete mode 100644 env/merlin/py-hiqsimulator/repo.yaml delete mode 100644 env/merlin/py-hiqsimulator/spack.yaml delete mode 100644 env/merlin/py-hiqsimulator/sysconfigs/compilers.yaml delete mode 100644 env/merlin/py-hiqsimulator/sysconfigs/config.yaml delete mode 100644 env/merlin/py-hiqsimulator/sysconfigs/packages.yaml create mode 100644 env/rhel7/ffbidx/spack.yaml create mode 100644 env/rhel7/hyquas/spack.lock create mode 100644 env/rhel7/hyquas/spack.yaml create mode 100644 env/rhel7/py-hiqsimulator/spack.lock create mode 100644 env/rhel7/py-hiqsimulator/spack.yaml rename env/{merlin => rhel7}/py-hiqsimulator/test/run.slurm (100%) create mode 100644 env/rhel7/stable/spack.lock create mode 100644 env/rhel7/stable/spack.yaml create mode 100644 env/rhel7/sysconfigs/compilers.yaml create mode 100644 env/rhel7/sysconfigs/modules.yaml rename env/{merlin/all => rhel7}/sysconfigs/packages.yaml (66%) create mode 100644 env/rhel7/unstable/spack.lock create mode 100644 env/rhel7/unstable/spack.yaml create mode 100644 env/sles15/ffbidx/spack.yaml create mode 100644 env/sles15/hyquas/spack.lock create mode 100644 env/sles15/hyquas/spack.yaml create mode 100644 env/sles15/py-hiqsimulator/spack.lock create mode 100644 env/sles15/py-hiqsimulator/spack.yaml create mode 100644 env/sles15/py-hiqsimulator/test/run.slurm create mode 100644 env/sles15/stable/spack.lock create mode 100644 env/sles15/stable/spack.yaml create mode 100644 env/sles15/sysconfigs/compilers.yaml create mode 100644 env/sles15/sysconfigs/modules.yaml create mode 100644 env/sles15/sysconfigs/packages.yaml create mode 100644 env/sles15/unstable/spack.yaml rename {env/merlin/ffbidx/packages => packages}/ffbidx/package.py (100%) rename {env/merlin/hyquas/packages => packages}/hyquas/package.py (100%) rename {env/merlin/py-hiqsimulator/packages => packages}/py-hiqsimulator/cmake-glog.patch (100%) rename {env/merlin/py-hiqsimulator/packages => packages}/py-hiqsimulator/package.py (100%) rename {env/merlin/py-hiqsimulator/packages => packages}/py-projectq/package.py (100%) create mode 100644 repo.yaml diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..0b5f0f7 --- /dev/null +++ b/.gitignore @@ -0,0 +1,3 @@ +__pycache__/ +.spack-env + diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml index 36385dd..f283393 100644 --- a/.gitlab-ci.yml +++ b/.gitlab-ci.yml @@ -4,11 +4,9 @@ variables: GIT_STRATEGY: clone MAX_JOB_NB: 4 SPACK_BRANCH: develop - SPACK_COMPILER: gcc - SPACK_PCKG_VERSION: develop - SPACK_PCKG: py-hiqsimulator + SPACK_PCKG: ffbidx + SPACK_PCKG_VERSION: main SPACK_REPO: https://github.com/spack/spack.git - SPACK_SPEC: ${SPACK_PCKG}@${SPACK_PCKG_VERSION}%${SPACK_COMPILER} build_test: tags: @@ -17,13 +15,18 @@ build_test: script: - git clone ${SPACK_REPO} -b ${SPACK_BRANCH} - . "./spack/share/spack/setup-env.sh" + - source /opt/psi/config/profile.bash + - module load git-lfs - spack clean -a # Make sure spack doesn't have any caches left - - spack env activate --without-view env/merlin/${SPACK_PCKG} - - spack install -j ${MAX_JOB_NB} --add git-lfs ^go@1.18 - - spack develop ${SPACK_SPEC} + - rm -rf /scratch/${USER}/spack-dev/${SPACK_PCKG} # Remove previous packages + - spack uninstall -Ray + - SPACK_PCKG_LOWERCASE=$(echo "${SPACK_PCKG,,}") + - if [[ "$SPACK_PCKG_LOWERCASE" == "hiqsimulator" ]]; then + - SPACK_PCKG_LOWERCASE="py-$SPACK_PCKG_LOWERCASE" + - fi + - spack env activate --without-view env/$(spack arch -o)/${SPACK_PCKG_LOWERCASE} + - spack develop --path /scratch/\$user/spack-dev/${SPACK_PCKG} --force ${SPACK_PCKG_LOWERCASE}@${SPACK_PCKG_VERSION} - spack install -j ${MAX_JOB_NB} - - spack load ${SPACK_SPEC} - - cd env/merlin/${SPACK_PCKG}/${SPACK_PCKG} - - ls -la + - spack load # - JOB_ID=$(sbatch --parsable ../test/run.slurm) # - cat slurm-${JOB_ID}.out diff --git a/env/merlin/all/packages/cp2k/package.py b/env/merlin/all/packages/cp2k/package.py deleted file mode 100644 index 03da8fc..0000000 --- a/env/merlin/all/packages/cp2k/package.py +++ /dev/null @@ -1,796 +0,0 @@ -# Copyright 2013-2022 Lawrence Livermore National Security, LLC and other -# Spack Project Developers. See the top-level COPYRIGHT file for details. -# -# SPDX-License-Identifier: (Apache-2.0 OR MIT) -import copy -import os -import os.path - -import spack.util.environment -from spack.package import * - - -class Cp2k(MakefilePackage, CudaPackage): - """CP2K is a quantum chemistry and solid state physics software package - that can perform atomistic simulations of solid state, liquid, molecular, - periodic, material, crystal, and biological systems - """ - - homepage = "https://www.cp2k.org" - url = "https://github.com/cp2k/cp2k/releases/download/v3.0.0/cp2k-3.0.tar.bz2" - git = "https://github.com/cp2k/cp2k.git" - list_url = "https://github.com/cp2k/cp2k/releases" - - maintainers = ["dev-zero"] - - version("2022.1", sha256="2c34f1a7972973c62d471cd35856f444f11ab22f2ff930f6ead20f3454fd228b") - version("9.1", sha256="fedb4c684a98ad857cd49b69a3ae51a73f85a9c36e9cb63e3b02320c74454ce6") - version("8.2", sha256="2e24768720efed1a5a4a58e83e2aca502cd8b95544c21695eb0de71ed652f20a") - version("8.1", sha256="7f37aead120730234a60b2989d0547ae5e5498d93b1e9b5eb548c041ee8e7772") - version("7.1", sha256="ccd711a09a426145440e666310dd01cc5772ab103493c4ae6a3470898cd0addb") - version("6.1", sha256="af803558e0a6b9e9d9ce8a3ab955ba32bacd179922455424e061c82c9fefa34b") - version("5.1", sha256="e23613b593354fa82e0b8410e17d94c607a0b8c6d9b5d843528403ab09904412") - version("4.1", sha256="4a3e4a101d8a35ebd80a9e9ecb02697fb8256364f1eccdbe4e5a85d31fe21343") - version("3.0", sha256="1acfacef643141045b7cbade7006f9b7538476d861eeecd9658c9e468dc61151") - version("master", branch="master", submodules="True") - - variant("mpi", default=True, description="Enable MPI support") - variant("openmp", default=True, description="Enable OpenMP support") - variant( - "smm", - default="libxsmm", - values=("libxsmm", "libsmm", "blas"), - description="Library for small matrix multiplications", - ) - variant("plumed", default=False, description="Enable PLUMED support") - variant( - "libint", default=True, description="Use libint, required for HFX (and possibly others)" - ) - variant("libxc", default=True, description="Support additional functionals via libxc") - variant( - "pexsi", - default=False, - description=("Enable the alternative PEXSI method" "for density matrix evaluation"), - ) - variant( - "elpa", default=False, description="Enable optimised diagonalisation routines from ELPA" - ) - variant( - "sirius", - default=False, - description=("Enable planewave electronic structure" " calculations via SIRIUS"), - ) - variant("cosma", default=False, description="Use COSMA for p?gemm") - variant( - "libvori", - default=False, - description=("Enable support for Voronoi integration" " and BQB compression"), - ) - variant("spglib", default=False, description="Enable support for spglib") - - with when("+cuda"): - variant( - "cuda_arch_35_k20x", - default=False, - description=( - "CP2K (resp. DBCSR) has specific parameter sets for" - " different GPU models. Enable this when building" - " with cuda_arch=35 for a K20x instead of a K40" - ), - ) - variant( - "cuda_fft", - default=False, - description=("Use CUDA also for FFTs in the PW part of CP2K"), - ) - variant( - "cuda_blas", - default=False, - when="@:7", # req in CP2K v8+ - description=("Use CUBLAS for general matrix operations in DBCSR"), - ) - - HFX_LMAX_RANGE = range(4, 8) - - variant( - "lmax", - description="Maximum supported angular momentum (HFX and others)", - default="5", - values=[str(x) for x in HFX_LMAX_RANGE], - multi=False, - ) - - depends_on("python", type="build") - depends_on("python@3:", when="@8:", type="build") - - depends_on("blas") - depends_on("lapack") - depends_on("fftw-api@3") - - # Force openmp propagation on some providers of blas / fftw-api - with when("+openmp"): - depends_on("fftw+openmp", when="^fftw") - depends_on("amdfftw+openmp", when="^amdfftw") - depends_on("cray-fftw+openmp", when="^cray-fftw") - depends_on("openblas threads=openmp", when="^openblas") - # The Cray compiler wrappers will automatically add libsci_mp with - # -fopenmp. Since CP2K unconditionally links blas/lapack/scalapack - # we have to be consistent. - depends_on("cray-libsci+openmp", when="^cray-libsci") - - with when("smm=libxsmm"): - depends_on("libxsmm@1.17:~header-only", when="@9.1:") - # require libxsmm-1.11+ since 1.10 can leak file descriptors in Fortran - depends_on("libxsmm@1.11:~header-only", when="@:8.9") - # use pkg-config (support added in libxsmm-1.10) to link to libxsmm - depends_on("pkgconfig", type="build") - # please set variants: smm=blas by configuring packages.yaml or install - # cp2k with option smm=blas on aarch64 - conflicts("target=aarch64:", msg="libxsmm is not available on arm") - - with when("+libint"): - # ... and in CP2K 7.0+ for linking to libint2 - depends_on("pkgconfig", type="build", when="@7.0:") - # libint & libxc are always statically linked - depends_on("libint@1.1.4:1.2", when="@3.0:6.9") - for lmax in HFX_LMAX_RANGE: - # libint2 can be linked dynamically again - depends_on( - "libint@2.6.0:+fortran tune=cp2k-lmax-{0}".format(lmax), - when="@7.0: lmax={0}".format(lmax), - ) - - with when("+libxc"): - depends_on("pkgconfig", type="build", when="@7.0:") - depends_on("libxc@2.2.2:3", when="@:5", type="build") - depends_on("libxc@4.0.3:4", when="@6.0:6.9", type="build") - depends_on("libxc@4.0.3:4", when="@7.0:8.1") - depends_on("libxc@5.1.3:5.1", when="@8.2:8") - depends_on("libxc@5.1.7:5.1", when="@9:") - - with when("+mpi"): - depends_on("mpi@2:") - depends_on("scalapack") - - with when("+cosma"): - depends_on("cosma+scalapack") - depends_on("cosma@2.5.1:", when="@9:") - depends_on("cosma+cuda", when="+cuda") - conflicts("~mpi") - # COSMA support was introduced in 8+ - conflicts("@:7") - - with when("+elpa"): - conflicts("~mpi", msg="elpa requires MPI") - depends_on("elpa+openmp", when="+openmp") - depends_on("elpa~openmp", when="~openmp") - depends_on("elpa@2011.12:2016.13", when="@:5") - depends_on("elpa@2011.12:2017.11", when="@6.0:6") - depends_on("elpa@2018.05:2020.11.001", when="@7.0:8.2") - depends_on("elpa@2021.05:", when="@8.3:") - depends_on("elpa@2021.11.001:", when="@9.1:") - - with when("+plumed"): - depends_on("plumed+shared") - depends_on("plumed+mpi", when="+mpi") - depends_on("plumed~mpi", when="~mpi") - - # while we link statically against PEXSI, its own deps may be linked in - # dynamically, therefore can't set this as pure build-type dependency. - with when("+pexsi"): - conflicts("~mpi", msg="pexsi requires MPI") - depends_on("pexsi+fortran@0.9.0:0.9", when="@:4") - depends_on("pexsi+fortran@0.10.0:", when="@5.0:") - - # only OpenMP should be consistently used, all other common things - # like ELPA, SCALAPACK are independent and Spack will ensure that - # a consistent/compatible combination is pulled into the dependency graph. - with when("+sirius"): - depends_on("sirius+fortran+shared") - depends_on("sirius+openmp", when="+openmp") - depends_on("sirius~openmp", when="~openmp") - depends_on("sirius@:6", when="@:7") - depends_on("sirius@7.0.0:7.0", when="@8:8.2") - depends_on("sirius@7.2", when="@8.3:8.9") - depends_on("sirius@7.3:", when="@9.1") - conflicts("~mpi") - # sirius support was introduced in 7+ - conflicts("@:6") - - with when("+libvori"): - depends_on("libvori@201219:", when="@8.1", type="build") - depends_on("libvori@210412:", when="@8.2:", type="build") - # libvori support was introduced in 8+ - conflicts("@:7") - - # the bundled libcusmm uses numpy in the parameter prediction (v7+) - # which is written using Python 3 - depends_on("py-numpy", when="@7:+cuda", type="build") - depends_on("python@3.6:", when="@7:+cuda", type="build") - - depends_on("spglib", when="+spglib") - - # 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") - - # CP2K needs compiler specific compilation flags, e.g. optflags - conflicts("%apple-clang") - conflicts("%clang") - conflicts("%nag") - - conflicts("~openmp", when="@8:", msg="Building without OpenMP is not supported in CP2K 8+") - - # We only support specific cuda_archs for which we have parameter files - # 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. - dbcsr_cuda_archs = ("35", "37", "60", "70") - 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", - ) - - @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 = "" - 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} .F > .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) diff --git a/env/merlin/all/repo.yaml b/env/merlin/all/repo.yaml deleted file mode 100644 index 05b510a..0000000 --- a/env/merlin/all/repo.yaml +++ /dev/null @@ -1,2 +0,0 @@ -repo: - namespace: all \ No newline at end of file diff --git a/env/merlin/all/spack.yaml b/env/merlin/all/spack.yaml deleted file mode 100644 index 9885078..0000000 --- a/env/merlin/all/spack.yaml +++ /dev/null @@ -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 diff --git a/env/merlin/all/sysconfigs/compilers.yaml b/env/merlin/all/sysconfigs/compilers.yaml deleted file mode 100644 index a548e52..0000000 --- a/env/merlin/all/sysconfigs/compilers.yaml +++ /dev/null @@ -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 \ No newline at end of file diff --git a/env/merlin/all/sysconfigs/config.yaml b/env/merlin/all/sysconfigs/config.yaml deleted file mode 100644 index 729b864..0000000 --- a/env/merlin/all/sysconfigs/config.yaml +++ /dev/null @@ -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 \ No newline at end of file diff --git a/env/merlin/ffbidx/repo.yaml b/env/merlin/ffbidx/repo.yaml deleted file mode 100644 index ec0f4c1..0000000 --- a/env/merlin/ffbidx/repo.yaml +++ /dev/null @@ -1,2 +0,0 @@ -repo: - namespace: ffibdx \ No newline at end of file diff --git a/env/merlin/ffbidx/spack.yaml b/env/merlin/ffbidx/spack.yaml deleted file mode 100644 index ba338e6..0000000 --- a/env/merlin/ffbidx/spack.yaml +++ /dev/null @@ -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 diff --git a/env/merlin/ffbidx/sysconfigs/compilers.yaml b/env/merlin/ffbidx/sysconfigs/compilers.yaml deleted file mode 100644 index 00c322e..0000000 --- a/env/merlin/ffbidx/sysconfigs/compilers.yaml +++ /dev/null @@ -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 \ No newline at end of file diff --git a/env/merlin/ffbidx/sysconfigs/config.yaml b/env/merlin/ffbidx/sysconfigs/config.yaml deleted file mode 100644 index 84981bf..0000000 --- a/env/merlin/ffbidx/sysconfigs/config.yaml +++ /dev/null @@ -1,4 +0,0 @@ -config: - build_stage: - - /scratch/$USER/spack/spack-stages - source_cache: /scratch/$USER/spack/spack-source_cache diff --git a/env/merlin/ffbidx/sysconfigs/packages.yaml b/env/merlin/ffbidx/sysconfigs/packages.yaml deleted file mode 100644 index 06db280..0000000 --- a/env/merlin/ffbidx/sysconfigs/packages.yaml +++ /dev/null @@ -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 \ No newline at end of file diff --git a/env/merlin/hyquas/repo.yaml b/env/merlin/hyquas/repo.yaml deleted file mode 100644 index 8108ffb..0000000 --- a/env/merlin/hyquas/repo.yaml +++ /dev/null @@ -1,2 +0,0 @@ -repo: - namespace: HiQsimulator \ No newline at end of file diff --git a/env/merlin/hyquas/spack.yaml b/env/merlin/hyquas/spack.yaml deleted file mode 100644 index dea8de6..0000000 --- a/env/merlin/hyquas/spack.yaml +++ /dev/null @@ -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 diff --git a/env/merlin/hyquas/sysconfigs/compilers.yaml b/env/merlin/hyquas/sysconfigs/compilers.yaml deleted file mode 100644 index 00c322e..0000000 --- a/env/merlin/hyquas/sysconfigs/compilers.yaml +++ /dev/null @@ -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 \ No newline at end of file diff --git a/env/merlin/hyquas/sysconfigs/config.yaml b/env/merlin/hyquas/sysconfigs/config.yaml deleted file mode 100644 index 84981bf..0000000 --- a/env/merlin/hyquas/sysconfigs/config.yaml +++ /dev/null @@ -1,4 +0,0 @@ -config: - build_stage: - - /scratch/$USER/spack/spack-stages - source_cache: /scratch/$USER/spack/spack-source_cache diff --git a/env/merlin/hyquas/sysconfigs/packages.yaml b/env/merlin/hyquas/sysconfigs/packages.yaml deleted file mode 100644 index 06db280..0000000 --- a/env/merlin/hyquas/sysconfigs/packages.yaml +++ /dev/null @@ -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 \ No newline at end of file diff --git a/env/merlin/py-hiqsimulator/repo.yaml b/env/merlin/py-hiqsimulator/repo.yaml deleted file mode 100644 index 8108ffb..0000000 --- a/env/merlin/py-hiqsimulator/repo.yaml +++ /dev/null @@ -1,2 +0,0 @@ -repo: - namespace: HiQsimulator \ No newline at end of file diff --git a/env/merlin/py-hiqsimulator/spack.yaml b/env/merlin/py-hiqsimulator/spack.yaml deleted file mode 100644 index f2b610f..0000000 --- a/env/merlin/py-hiqsimulator/spack.yaml +++ /dev/null @@ -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 diff --git a/env/merlin/py-hiqsimulator/sysconfigs/compilers.yaml b/env/merlin/py-hiqsimulator/sysconfigs/compilers.yaml deleted file mode 100644 index f0662b8..0000000 --- a/env/merlin/py-hiqsimulator/sysconfigs/compilers.yaml +++ /dev/null @@ -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 \ No newline at end of file diff --git a/env/merlin/py-hiqsimulator/sysconfigs/config.yaml b/env/merlin/py-hiqsimulator/sysconfigs/config.yaml deleted file mode 100644 index 84981bf..0000000 --- a/env/merlin/py-hiqsimulator/sysconfigs/config.yaml +++ /dev/null @@ -1,4 +0,0 @@ -config: - build_stage: - - /scratch/$USER/spack/spack-stages - source_cache: /scratch/$USER/spack/spack-source_cache diff --git a/env/merlin/py-hiqsimulator/sysconfigs/packages.yaml b/env/merlin/py-hiqsimulator/sysconfigs/packages.yaml deleted file mode 100644 index 8891040..0000000 --- a/env/merlin/py-hiqsimulator/sysconfigs/packages.yaml +++ /dev/null @@ -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 - 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- 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 diff --git a/env/rhel7/sysconfigs/compilers.yaml b/env/rhel7/sysconfigs/compilers.yaml new file mode 100644 index 0000000..2856d5d --- /dev/null +++ b/env/rhel7/sysconfigs/compilers.yaml @@ -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 diff --git a/env/rhel7/sysconfigs/modules.yaml b/env/rhel7/sysconfigs/modules.yaml new file mode 100644 index 0000000..44e38a6 --- /dev/null +++ b/env/rhel7/sysconfigs/modules.yaml @@ -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 diff --git a/env/merlin/all/sysconfigs/packages.yaml b/env/rhel7/sysconfigs/packages.yaml similarity index 66% rename from env/merlin/all/sysconfigs/packages.yaml rename to env/rhel7/sysconfigs/packages.yaml index f92056e..dd55e6c 100644 --- a/env/merlin/all/sysconfigs/packages.yaml +++ b/env/rhel7/sysconfigs/packages.yaml @@ -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 \ No newline at end of file + spec: xz@5.2.2 + zlib: + require: '%gcc@4.8.5' + zstd: + require: '%gcc@4.8.5' diff --git a/env/rhel7/unstable/spack.lock b/env/rhel7/unstable/spack.lock new file mode 100644 index 0000000..f828a92 --- /dev/null +++ b/env/rhel7/unstable/spack.lock @@ -0,0 +1,16169 @@ +{ + "_meta": { + "file-type": "spack-lockfile", + "lockfile-version": 4, + 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/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] + - [$nvhpc_mpi] + - [^hdf5%nvhpc@23.1] + - ['%nvhpc@23.1'] + view: false + compilers: + - compiler: + environment: {} + extra_rpaths: [] + flags: {} + modules: [] + operating_system: rhel7 + paths: + cc: /usr/bin/gcc + cxx: /usr/bin/g++ + f77: /usr/bin/gfortran + fc: /usr/bin/gfortran + spec: gcc@4.8.5 + target: x86_64 + - compiler: + environment: {} + extra_rpaths: [] + flags: {} + modules: [] + operating_system: rhel7 + paths: + cc: /opt/psi/Programming/gcc/6.1.0/bin/gcc + cxx: /opt/psi/Programming/gcc/6.1.0/bin/g++ + f77: /opt/psi/Programming/gcc/6.1.0/bin/gfortran + fc: /opt/psi/Programming/gcc/6.1.0/bin/gfortran + spec: gcc@6.1.0 + target: x86_64 + - compiler: + environment: {} + extra_rpaths: [] + flags: {} + modules: [] + operating_system: rhel7 + paths: + cc: /opt/psi/Programming/gcc/12.1.0/bin/gcc + cxx: /opt/psi/Programming/gcc/12.1.0/bin/g++ + f77: /opt/psi/Programming/gcc/12.1.0/bin/gfortran + fc: /opt/psi/Programming/gcc/12.1.0/bin/gfortran + spec: gcc@12.1.0 + target: x86_64 + - compiler: + environment: {} + extra_rpaths: [] + flags: {} + modules: [] + operating_system: rhel7 + paths: + cc: 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cce_pckgs: + - gromacs@2021.7 + - gcc_7.5.0_mpi: + - ^openmpi@4.1.5 + - gcc_11.2.0_mpi: + - ^cray-mpich + - gcc_7.5.0_pckgs: + - trilinos@11.14.3 +mpi+cuda cuda_arch=60 ~tpetra + - gcc_11.2.0_pckgs: + - gams@31.1.1 + - gromacs@2022.5 +mpi + - h5hut@2.0.0rc3 +mpi + - lammps@20221222 + - trilinos@13.4.1 ~fortran + - intel_mpi: + - ^cray-mpich + - intel_pckgs: + - gromacs@2021.7 + - nvhpc_mpi: + - ^cray-mpich + - nvhpc_pckgs: + - quantum-espresso@7.0 +mpi+cuda + include: + - ../sysconfigs/packages.yaml + - ../sysconfigs/compilers.yaml + - ../sysconfigs/modules.yaml + specs: + - matrix: + - [$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 diff --git a/env/sles15/sysconfigs/compilers.yaml b/env/sles15/sysconfigs/compilers.yaml new file mode 100644 index 0000000..beaca5e --- /dev/null +++ b/env/sles15/sysconfigs/compilers.yaml @@ -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 diff --git a/env/sles15/sysconfigs/modules.yaml b/env/sles15/sysconfigs/modules.yaml new file mode 100644 index 0000000..0207b1c --- /dev/null +++ b/env/sles15/sysconfigs/modules.yaml @@ -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 diff --git a/env/sles15/sysconfigs/packages.yaml b/env/sles15/sysconfigs/packages.yaml new file mode 100644 index 0000000..6a2d10c --- /dev/null +++ b/env/sles15/sysconfigs/packages.yaml @@ -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' diff --git a/env/sles15/unstable/spack.yaml b/env/sles15/unstable/spack.yaml new file mode 100644 index 0000000..1166dc4 --- /dev/null +++ b/env/sles15/unstable/spack.yaml @@ -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 diff --git a/env/merlin/ffbidx/packages/ffbidx/package.py b/packages/ffbidx/package.py similarity index 100% rename from env/merlin/ffbidx/packages/ffbidx/package.py rename to packages/ffbidx/package.py diff --git a/env/merlin/hyquas/packages/hyquas/package.py b/packages/hyquas/package.py similarity index 100% rename from env/merlin/hyquas/packages/hyquas/package.py rename to packages/hyquas/package.py diff --git a/env/merlin/py-hiqsimulator/packages/py-hiqsimulator/cmake-glog.patch b/packages/py-hiqsimulator/cmake-glog.patch similarity index 100% rename from env/merlin/py-hiqsimulator/packages/py-hiqsimulator/cmake-glog.patch rename to packages/py-hiqsimulator/cmake-glog.patch diff --git a/env/merlin/py-hiqsimulator/packages/py-hiqsimulator/package.py b/packages/py-hiqsimulator/package.py similarity index 100% rename from env/merlin/py-hiqsimulator/packages/py-hiqsimulator/package.py rename to packages/py-hiqsimulator/package.py diff --git a/env/merlin/py-hiqsimulator/packages/py-projectq/package.py b/packages/py-projectq/package.py similarity index 100% rename from env/merlin/py-hiqsimulator/packages/py-projectq/package.py rename to packages/py-projectq/package.py diff --git a/repo.yaml b/repo.yaml new file mode 100644 index 0000000..1ac4678 --- /dev/null +++ b/repo.yaml @@ -0,0 +1,2 @@ +repo: + namespace: psi \ No newline at end of file