vasp: New package. (#15187)
* vasp: New package. * Remove unneeded `#noqa` Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com> * Removed a completely needless tty.debug() * Add compiler conflicts() and minute fixes Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
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var/spack/repos/builtin/packages/vasp/package.py
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var/spack/repos/builtin/packages/vasp/package.py
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# Copyright 2013-2019 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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from spack import *
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import os
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class Vasp(MakefilePackage):
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"""
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The Vienna Ab initio Simulation Package (VASP)
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is a computer program for atomic scale materials modelling,
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e.g. electronic structure calculations
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and quantum-mechanical molecular dynamics, from first principles.
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"""
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homepage = "http://vasp.at"
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url = "file://{0}/vasp.5.4.4.tar.gz".format(os.getcwd())
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version('5.4.4', sha256='5bd2449462386f01e575f9adf629c08cb03a13142806ffb6a71309ca4431cfb3')
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resource(name='vaspsol',
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git='https://github.com/henniggroup/VASPsol.git',
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tag='V1.0',
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when='+vaspsol')
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variant('scalapack', default=False,
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description='Enables build with SCALAPACK')
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variant('cuda', default=False,
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description='Enables running on Nvidia GPUs')
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variant('vaspsol', default=False,
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description='Enable VASPsol implicit solvation model\n'
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'https://github.com/henniggroup/VASPsol')
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depends_on('rsync', type='build')
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depends_on('blas')
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depends_on('lapack')
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depends_on('fftw')
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depends_on('mpi', type=('build', 'link', 'run'))
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depends_on('netlib-scalapack', when='+scalapack')
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depends_on('cuda', when='+cuda')
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conflicts('%gcc@:8', msg='GFortran before 9.x does not support all features needed to build VASP')
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conflicts('+vaspsol', when='+cuda', msg='+vaspsol only available for CPU')
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parallel = False
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def edit(self, spec, prefix):
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if '%gcc' in spec:
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make_include = join_path('arch', 'makefile.include.linux_gnu')
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else:
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make_include = join_path('arch',
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'makefile.include.linux_' +
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spec.compiler.name)
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os.rename(make_include, 'makefile.include')
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# This bunch of 'filter_file()' is to make these options settable
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# as environment variables
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filter_file('^CPP_OPTIONS[ ]{0,}=[ ]{0,}',
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'CPP_OPTIONS ?= ',
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'makefile.include')
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filter_file('^LIBDIR[ ]{0,}=.*$', '', 'makefile.include')
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filter_file('^BLAS[ ]{0,}=.*$', 'BLAS ?=', 'makefile.include')
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filter_file('^LAPACK[ ]{0,}=.*$', 'LAPACK ?=', 'makefile.include')
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filter_file('^FFTW[ ]{0,}?=.*$', 'FFTW ?=', 'makefile.include')
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filter_file('^MPI_INC[ ]{0,}=.*$', 'MPI_INC ?=', 'makefile.include')
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filter_file('-DscaLAPACK.*$\n', '', 'makefile.include')
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filter_file('^SCALAPACK*$', '', 'makefile.include')
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if '+cuda' in spec:
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filter_file('^OBJECTS_GPU[ ]{0,}=.*$',
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'OBJECTS_GPU ?=',
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'makefile.include')
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filter_file('^CPP_GPU[ ]{0,}=.*$',
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'CPP_GPU ?=',
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'makefile.include')
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filter_file('^CFLAGS[ ]{0,}=.*$',
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'CFLAGS ?=',
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'makefile.include')
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if '+vaspsol' in spec:
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copy('VASPsol/src/solvation.F', 'src/')
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def setup_build_environment(self, spack_env):
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spec = self.spec
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cpp_options = ['-DHOST=\\"LinuxGNU\\"', '-DMPI -DMPI_BLOCK=8000',
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'-Duse_collective', '-DCACHE_SIZE=4000',
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'-Davoidalloc', '-Duse_bse_te',
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'-Dtbdyn', '-Duse_shmem']
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cflags = ['-fPIC', '-DADD_']
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spack_env.set('BLAS', spec['blas'].libs.ld_flags)
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spack_env.set('LAPACK', spec['lapack'].libs.ld_flags)
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spack_env.set('FFTW', spec['fftw'].prefix)
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spack_env.set('MPI_INC', spec['mpi'].prefix.include)
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if '+scalapack' in spec:
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cpp_options.append('-DscaLAPACK')
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spack_env.set('SCALAPACK', spec['netlib-scalapack'].libs.ld_flags)
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if '+cuda' in spec:
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cpp_gpu = ['-DCUDA_GPU', '-DRPROMU_CPROJ_OVERLAP',
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'-DCUFFT_MIN=28', '-DUSE_PINNED_MEMORY']
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objects_gpu = ['fftmpiw.o', 'fftmpi_map.o', 'fft3dlib.o',
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'fftw3d_gpu.o', 'fftmpiw_gpu.o']
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cflags.extend(['-DGPUSHMEM=300', '-DHAVE_CUBLAS'])
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spack_env.set('CUDA_ROOT', spec['cuda'].prefix)
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spack_env.set('CPP_GPU', ' '.join(cpp_gpu))
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spack_env.set('OBJECTS_GPU', ' '.join(objects_gpu))
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if '+vaspsol' in spec:
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cpp_options.append('-Dsol_compat')
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# Finally
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spack_env.set('CPP_OPTIONS', ' '.join(cpp_options))
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spack_env.set('CFLAGS', ' '.join(cflags))
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def build(self, spec, prefix):
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if '+cuda' in self.spec:
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make('gpu', 'gpu_ncl')
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else:
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make()
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def install(self, spec, prefix):
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install_tree('bin/', prefix.bin)
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