8000 spack cmake package. · Issue #42 · dev-zero/cp2k · GitHub
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spack cmake package. #42

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haampie opened this issue Jan 8, 2021 · 1 comment
Open

spack cmake package. #42

haampie opened this issue Jan 8, 2021 · 1 comment

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@haampie
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haampie commented Jan 8, 2021 •
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I've tried to build this feature/cmake branch with spack. My package currently looks like this:

# Copyright 2013-2020 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)

from spack import *


class Cp2kCmake(CMakePackage):
    """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/dev-zero/cp2k"
    git      = "https://github.com/dev-zero/cp2k.git"

    version('develop', branch='feature/cmake')

    build_directory = 'spack-build'

    variant('mpi', default=True, description='Enable MPI support')
    variant('smm', default='libxsmm', values=('libxsmm', 'libsmm', 'blas'),
            description='Library for small matrix multiplications')

    depends_on('blas')
    depends_on('lapack')
    depends_on('fftw-api@3')
    depends_on('mpi@2:', when='+mpi')

    depends_on('dbcsr')
    depends_on('libxsmm@1.11:~header-only', when='smm=libxsmm')

    # Build dependencies
    depends_on('python', type='build')
    depends_on("py-fypp", type="build")
    depends_on("pkgconfig", type='build')

    conflicts('smm=libxsmm',  when='target=aarch64:', msg='libxsmm is not available on arm')
    
    # Make sure dependencies use openmp threading
    conflicts('^fftw~openmp')
    conflicts('^openblas threads=none')
    conflicts('^openblas threads=pthreads')

    def cmake_args(self):
        return [
            self.define_from_variant('USE_MPI', 'mpi'),
        ]

I had to fix:

  • two build errors, one about get_accdrv_active_device_id not being exported from dbcsr, so I patched dbcsr locally. And another one about truncated lines due to CPABORT calls, which is just trimmed a bit.
  • adding a make install target: Install cp2k binaries #41

I create the following environment file in the parent folder where I had cloned both cp2k and dbcsr:

$ ls
cp2k  dbcsr  spack.yaml
$ cat spack.yaml 
spack:
  specs: 
    - cp2k-cmake@develop %gcc@:9 ^openblas threads=openmp ^dbcsr@develop +openmp +cuda cuda_arch=70 ^cuda@:11.0 ^fftw +openmp
  develop:
    cp2k-cmake:
      path: ./cp2k
      spec: cp2k-cmake@develop
    dbcsr:
      path: ./dbcsr
      spec: dbcsr@develop
$ spack -e . install -v
...
[+] /home/harmen/spack/opt/spack/linux-ubuntu20.04-zen2/gcc-9.3.0/cp2k-cmake-develop-aytliij634jsqmkoybvbefdm6qojl3dy

and it works just fine. I wonder if the spack package would get a lot shorter after migration to cmake.

I'm just leaving this here, cause I don't know where else to share it.
@haampie
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haampie commented Jan 8, 2021

The main difference here is I've added dbcsr as a dependency. I think this is much better than relying on submodules :).

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