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| -rw-r--r-- | var/spack/repos/builtin/packages/vasp/package.py | 138 |
1 files changed, 138 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/vasp/package.py b/var/spack/repos/builtin/packages/vasp/package.py new file mode 100644 index 0000000000..22b17ee88b --- /dev/null +++ b/var/spack/repos/builtin/packages/vasp/package.py @@ -0,0 +1,138 @@ +# Copyright 2013-2019 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 * +import os + + +class Vasp(MakefilePackage): + """ + The Vienna Ab initio Simulation Package (VASP) + is a computer program for atomic scale materials modelling, + e.g. electronic structure calculations + and quantum-mechanical molecular dynamics, from first principles. + """ + + homepage = "http://vasp.at" + url = "file://{0}/vasp.5.4.4.tar.gz".format(os.getcwd()) + + version('5.4.4', sha256='5bd2449462386f01e575f9adf629c08cb03a13142806ffb6a71309ca4431cfb3') + + resource(name='vaspsol', + git='https://github.com/henniggroup/VASPsol.git', + tag='V1.0', + when='+vaspsol') + + variant('scalapack', default=False, + description='Enables build with SCALAPACK') + + variant('cuda', default=False, + description='Enables running on Nvidia GPUs') + + variant('vaspsol', default=False, + description='Enable VASPsol implicit solvation model\n' + 'https://github.com/henniggroup/VASPsol') + + depends_on('rsync', type='build') + depends_on('blas') + depends_on('lapack') + depends_on('fftw') + depends_on('mpi', type=('build', 'link', 'run')) + depends_on('netlib-scalapack', when='+scalapack') + depends_on('cuda', when='+cuda') + + conflicts('%gcc@:8', msg='GFortran before 9.x does not support all features needed to build VASP') + conflicts('+vaspsol', when='+cuda', msg='+vaspsol only available for CPU') + + parallel = False + + def edit(self, spec, prefix): + + if '%gcc' in spec: + make_include = join_path('arch', 'makefile.include.linux_gnu') + else: + make_include = join_path('arch', + 'makefile.include.linux_' + + spec.compiler.name) + + os.rename(make_include, 'makefile.include') + + # This bunch of 'filter_file()' is to make these options settable + # as environment variables + filter_file('^CPP_OPTIONS[ ]{0,}=[ ]{0,}', + 'CPP_OPTIONS ?= ', + 'makefile.include') + + filter_file('^LIBDIR[ ]{0,}=.*$', '', 'makefile.include') + filter_file('^BLAS[ ]{0,}=.*$', 'BLAS ?=', 'makefile.include') + filter_file('^LAPACK[ ]{0,}=.*$', 'LAPACK ?=', 'makefile.include') + filter_file('^FFTW[ ]{0,}?=.*$', 'FFTW ?=', 'makefile.include') + filter_file('^MPI_INC[ ]{0,}=.*$', 'MPI_INC ?=', 'makefile.include') + filter_file('-DscaLAPACK.*$\n', '', 'makefile.include') + filter_file('^SCALAPACK*$', '', 'makefile.include') + + if '+cuda' in spec: + filter_file('^OBJECTS_GPU[ ]{0,}=.*$', + 'OBJECTS_GPU ?=', + 'makefile.include') + + filter_file('^CPP_GPU[ ]{0,}=.*$', + 'CPP_GPU ?=', + 'makefile.include') + + filter_file('^CFLAGS[ ]{0,}=.*$', + 'CFLAGS ?=', + 'makefile.include') + + if '+vaspsol' in spec: + copy('VASPsol/src/solvation.F', 'src/') + + def setup_build_environment(self, spack_env): + spec = self.spec + + cpp_options = ['-DHOST=\\"LinuxGNU\\"', '-DMPI -DMPI_BLOCK=8000', + '-Duse_collective', '-DCACHE_SIZE=4000', + '-Davoidalloc', '-Duse_bse_te', + '-Dtbdyn', '-Duse_shmem'] + + cflags = ['-fPIC', '-DADD_'] + + spack_env.set('BLAS', spec['blas'].libs.ld_flags) + spack_env.set('LAPACK', spec['lapack'].libs.ld_flags) + spack_env.set('FFTW', spec['fftw'].prefix) + spack_env.set('MPI_INC', spec['mpi'].prefix.include) + + if '+scalapack' in spec: + cpp_options.append('-DscaLAPACK') + spack_env.set('SCALAPACK', spec['netlib-scalapack'].libs.ld_flags) + + if '+cuda' in spec: + cpp_gpu = ['-DCUDA_GPU', '-DRPROMU_CPROJ_OVERLAP', + '-DCUFFT_MIN=28', '-DUSE_PINNED_MEMORY'] + + objects_gpu = ['fftmpiw.o', 'fftmpi_map.o', 'fft3dlib.o', + 'fftw3d_gpu.o', 'fftmpiw_gpu.o'] + + cflags.extend(['-DGPUSHMEM=300', '-DHAVE_CUBLAS']) + + spack_env.set('CUDA_ROOT', spec['cuda'].prefix) + spack_env.set('CPP_GPU', ' '.join(cpp_gpu)) + spack_env.set('OBJECTS_GPU', ' '.join(objects_gpu)) + + if '+vaspsol' in spec: + cpp_options.append('-Dsol_compat') + + # Finally + spack_env.set('CPP_OPTIONS', ' '.join(cpp_options)) + spack_env.set('CFLAGS', ' '.join(cflags)) + + def build(self, spec, prefix): + if '+cuda' in self.spec: + make('gpu', 'gpu_ncl') + else: + make() + + def install(self, spec, prefix): + install_tree('bin/', prefix.bin) |