SpackRepos/nwchemex-stack.yaml at master · NWChemEx/SpackRepos · GitHub

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# Copyright 2026 NWChemEx-Project
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.

# NWChemEx stack Spack Environment file.
#
# It describes the combinatorial build of the NWChemEx stack.
spack:

  # General definitions for various flags and options used in the
  # combinatorial builds
  definitions:
  - shared: [+shared]
  - pybindings: [+python, ~python]
  - sigmas: [+sigma, ~sigma]
  # Eigen version that actually works for all builds
  - eigens: [eigen@git.2e76277bd049f7bec36b0f908c69734a42c5234f=master]
  - eigenflags: [+eigen ^eigen@git.2e76277bd049f7bec36b0f908c69734a42c5234f=master, ~eigen]
  - common_deps: [catch2@3.8.0]
  - libint_tuning: [tune=cp2k-lmax-4]

  # Compiler toolchains for baseline build testing.
  #
  # See https://spack.readthedocs.io/en/latest/advanced_topics.html#defining-and-using-toolchains
  toolchains:
    # Force using only gcc@<version> for C, CXX, and Fortran
    gcc14_all:
    - spec: '%c=gcc@14'
      when: '%c'
    - spec: '%cxx=gcc@14'
      when: '%cxx'
    - spec: '%fortran=gcc@14'
      when: '%fortran'

    # Force using only llvm@<version> for C, CXX, and Fortran
    llvm21_all:
    - spec: '%c=llvm@21'
      when: '%c'
    - spec: '%cxx=llvm@21'
      when: '%cxx'
    - spec: '%fortran=llvm@21'
      when: '%fortran'

  # Definition of NWChemEx stack package combinations
  specs:
  # libint pinning to try to ensure that packages all use the same version
  - matrix:
    - ['libint@2.6:']
    - [$libint_tuning]
    - ['%gcc14_all']
  - matrix:
    - [sigma]
    - ['@main']
    - ['%gcc14_all']
    - [$eigenflags]
  - matrix:
    - [utilities]
    - ['@master']
    - [$shared]
    - ['%gcc14_all']
    - [$^common_deps]
  - matrix:
    - [parallelzone, pluginplay]
    - ['@master']
    - [$shared]
    - [$pybindings]
    - ['%gcc14_all']
    - [$^common_deps]
  - matrix:
    - [tensorwrapper]
    - ['@master']
    - [$shared]
    - [$pybindings]
    - [$sigmas]
    - ['%gcc14_all']
    - [$^eigens]
    - [$^common_deps]
  - matrix:
    - [chemist, simde, integrals]
    - ['@master']
    - [$shared]
    - [$pybindings]
    - [$sigmas]
    - ['%gcc14_all']
    - [$^eigens]
    - [$^common_deps]
  - matrix:
    - [scf]
    - ['@master']
    - [$shared]
    - [$pybindings]
    - ['%gcc14_all']
    - [$^eigens]
    - [$^common_deps]
  - matrix:
    - [chemcache]
    - ['@master']
    - [$shared]
    - [$pybindings]
    - ['%gcc14_all']
    - [$^common_deps]
  - matrix:
    - [nux]
    - ['@master']
    - [$shared]
    - [$pybindings]
    - ['%gcc14_all']
    - [$^common_deps]
  - matrix:
    - [friendzone]
    - ['@master']
    - [friends=none, 'friends=nwchem,ase']
    - ['%gcc14_all']
  - matrix:
    - [nwchemex]
    - ['@master']
    - ['%gcc14_all']
  # TODO: Uncomment and provide toolchain path if needed
  # env_vars:
  #   set:
  #     # Recommended way to set toolchain file for nwchemex.* packages
  #     CMAKE_TOOLCHAIN_FILE: <path>/<to>/toolchain.cmake
  view: false
  concretizer:
    unify: when_possible
  # TODO: Uncomment and provide alternative tmp path if needed
  # config:
  #   # Give the tmp directory more room if your /tmp partition is not large
  #   # enough for 10+ GB compiler builds
  #   build_stage: <path>/<to>/<alternative>/tmpdir
  packages:
    gcc:
      externals: []
    llvm:
      externals: []
  # Likely set by `spack repo add` commands (see README.md)
  # repos:
  #   nwchemex:
  #     git: https://github.com/NWChemEx/SpackRepos.git
  #     destination: <path>/<to>/nwchemex
  #   qcuncertainty:
  #     git: https://github.com/QCUncertainty/spack-repo.git
  #     destination: <path>/<to>/qcuncertainty