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# 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 os
from spack.package import *
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 = "https://vasp.at"
url = "file://{0}/vasp.5.4.4.pl2.tgz".format(os.getcwd())
manual_download = True
version('6.2.0', sha256='49e7ba351bd634bc5f5f67a8ef1e38e64e772857a1c02f602828898a84197e25')
version('6.1.1', sha256='e37a4dfad09d3ad0410833bcd55af6b599179a085299026992c2d8e319bf6927')
version('5.4.4.pl2', sha256='98f75fd75399a23d76d060a6155f4416b340a1704f256a00146f89024035bc8e')
version('5.4.4', sha256='5bd2449462386f01e575f9adf629c08cb03a13142806ffb6a71309ca4431cfb3')
resource(name='vaspsol',
git='https://github.com/henniggroup/VASPsol.git',
tag='V1.0',
when='+vaspsol')
variant('openmp', default=False,
description='Enable openmp build')
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-api')
depends_on('mpi', type=('build', 'link', 'run'))
depends_on('scalapack', when='+scalapack')
depends_on('cuda', when='+cuda')
depends_on('qd', when='%nvhpc')
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')
conflicts('+openmp', when='@:6.1.1', msg='openmp support started from 6.2')
parallel = False
def edit(self, spec, prefix):
if '%gcc' in spec:
if '+openmp' in spec:
make_include = join_path('arch', 'makefile.include.linux_gnu_omp')
else:
make_include = join_path('arch', 'makefile.include.linux_gnu')
elif '%nvhpc' in spec:
make_include = join_path('arch', 'makefile.include.linux_pgi')
filter_file('-pgc++libs', '-c++libs', make_include, string=True)
filter_file('pgcc', spack_cc, make_include)
filter_file('pgc++', spack_cxx, make_include, string=True)
filter_file('pgfortran', spack_fc, make_include)
filter_file('/opt/pgi/qd-2.3.17/install/include',
spec['qd'].prefix.include, make_include)
filter_file('/opt/pgi/qd-2.3.17/install/lib',
spec['qd'].prefix.lib, make_include)
elif '%aocc' in spec:
if '+openmp' in spec:
copy(
join_path('arch', 'makefile.include.linux_gnu_omp'),
join_path('arch', 'makefile.include.linux_aocc_omp')
)
make_include = join_path('arch', 'makefile.include.linux_aocc_omp')
else:
copy(
join_path('arch', 'makefile.include.linux_gnu'),
join_path('arch', 'makefile.include.linux_aocc')
)
make_include = join_path('arch', 'makefile.include.linux_aocc')
filter_file(
'gcc', '{0} {1}'.format(spack_cc, '-Mfree'),
make_include, string=True
)
filter_file('g++', spack_cxx, make_include, string=True)
filter_file('^CFLAGS_LIB[ ]{0,}=.*$',
'CFLAGS_LIB = -O3', make_include)
filter_file('^FFLAGS_LIB[ ]{0,}=.*$',
'FFLAGS_LIB = -O2', make_include)
filter_file('^OFLAG[ ]{0,}=.*$',
'OFLAG = -O3', make_include)
filter_file('^FC[ ]{0,}=.*$',
'FC = {0}'.format(spec['mpi'].mpifc),
make_include, string=True)
filter_file('^FCL[ ]{0,}=.*$',
'FCL = {0}'.format(spec['mpi'].mpifc),
make_include, string=True)
else:
if '+openmp' in spec:
make_include = join_path('arch',
'makefile.include.linux_{0}_omp'.
format(spec.compiler.name))
else:
make_include = join_path('arch',
'makefile.include.linux_' +
spec.compiler.name)
os.rename(make_include, 'makefile.include')
# This bunch of 'filter_file()' is to make these options settable
# as environment variables
filter_file('^CPP_OPTIONS[ ]{0,}=[ ]{0,}',
'CPP_OPTIONS ?= ',
'makefile.include')
filter_file('^FFLAGS[ ]{0,}=[ ]{0,}',
'FFLAGS ?= ',
'makefile.include')
filter_file('^LIBDIR[ ]{0,}=.*$', '', '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.*$\n', '', 'makefile.include')
filter_file('^SCALAPACK[ ]{0,}=.*$', '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 = ['-DMPI -DMPI_BLOCK=8000',
'-Duse_collective', '-DCACHE_SIZE=4000',
'-Davoidalloc', '-Duse_bse_te',
'-Dtbdyn', '-Duse_shmem']
if '%nvhpc' in self.spec:
cpp_options.extend(['-DHOST=\\"LinuxPGI\\"', '-DPGI16',
'-Dqd_emulate'])
elif '%aocc' in self.spec:
cpp_options.extend(['-DHOST=\\"LinuxGNU\\"',
'-Dfock_dblbuf'])
if '+openmp' in self.spec:
cpp_options.extend(['-D_OPENMP'])
else:
cpp_options.append('-DHOST=\\"LinuxGNU\\"')
if self.spec.satisfies('@6:'):
cpp_options.append('-Dvasp6')
cflags = ['-fPIC', '-DADD_']
fflags = []
if '%gcc' in spec or '%intel' in spec:
fflags.append('-w')
elif '%nvhpc' in spec:
fflags.extend(['-Mnoupcase', '-Mbackslash', '-Mlarge_arrays'])
elif '%aocc' in spec:
fflags.extend(['-fno-fortran-main', '-Mbackslash', '-ffast-math'])
spack_env.set('BLAS', spec['blas'].libs.ld_flags)
spack_env.set('LAPACK', spec['lapack'].libs.ld_flags)
spack_env.set('FFTW', spec['fftw-api'].prefix)
spack_env.set('MPI_INC', spec['mpi'].prefix.include)
if '%nvhpc' in spec:
spack_env.set('QD', spec['qd'].prefix)
if '+scalapack' in spec:
cpp_options.append('-DscaLAPACK')
spack_env.set('SCALAPACK', spec['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')
if spec.satisfies('%gcc@10:'):
fflags.append('-fallow-argument-mismatch')
# Finally
spack_env.set('CPP_OPTIONS', ' '.join(cpp_options))
spack_env.set('CFLAGS', ' '.join(cflags))
spack_env.set('FFLAGS', ' '.join(fflags))
def build(self, spec, prefix):
if '+cuda' in self.spec:
make('gpu', 'gpu_ncl')
else:
make('std', 'gam', 'ncl')
def install(self, spec, prefix):
install_tree('bin/', prefix.bin)
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