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vasp: add support for aocc (#27950)

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Co-authored-by: mohan babu <mohbabul@amd.com>
This commit is contained in:
AMD Toolchain Support 2021-12-24 18:06:15 +05:30 committed by GitHub
parent 9c8a75ff9c
commit d52e55d8de
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GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 60 additions and 10 deletions
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70
var/spack/repos/builtin/packages/vasp/package.py
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@ -20,6 +20,7 @@ class Vasp(MakefilePackage):
url = "file://{0}/vasp.5.4.4.pl2.tgz".format(os.getcwd()) url = "file://{0}/vasp.5.4.4.pl2.tgz".format(os.getcwd())
manual_download = True manual_download = True
version('6.2.0', sha256='49e7ba351bd634bc5f5f67a8ef1e38e64e772857a1c02f602828898a84197e25')
version('6.1.1', sha256='e37a4dfad09d3ad0410833bcd55af6b599179a085299026992c2d8e319bf6927') version('6.1.1', sha256='e37a4dfad09d3ad0410833bcd55af6b599179a085299026992c2d8e319bf6927')
version('5.4.4.pl2', sha256='98f75fd75399a23d76d060a6155f4416b340a1704f256a00146f89024035bc8e') version('5.4.4.pl2', sha256='98f75fd75399a23d76d060a6155f4416b340a1704f256a00146f89024035bc8e')
version('5.4.4', sha256='5bd2449462386f01e575f9adf629c08cb03a13142806ffb6a71309ca4431cfb3') version('5.4.4', sha256='5bd2449462386f01e575f9adf629c08cb03a13142806ffb6a71309ca4431cfb3')
@ -29,6 +30,9 @@ class Vasp(MakefilePackage):
tag='V1.0', tag='V1.0',
when='+vaspsol') when='+vaspsol')
variant('openmp', default=False,
description='Enable openmp build')
variant('scalapack', default=False, variant('scalapack', default=False,
description='Enables build with SCALAPACK') description='Enables build with SCALAPACK')
@ -42,21 +46,25 @@ class Vasp(MakefilePackage):
depends_on('rsync', type='build') depends_on('rsync', type='build')
depends_on('blas') depends_on('blas')
depends_on('lapack') depends_on('lapack')
depends_on('fftw') depends_on('fftw-api')
depends_on('mpi', type=('build', 'link', 'run')) depends_on('mpi', type=('build', 'link', 'run'))
depends_on('netlib-scalapack', when='+scalapack') depends_on('scalapack', when='+scalapack')
depends_on('cuda', when='+cuda') depends_on('cuda', when='+cuda')
depends_on('qd', when='%nvhpc') depends_on('qd', when='%nvhpc')
conflicts('%gcc@:8', msg='GFortran before 9.x does not support all features needed to build VASP') 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('+vaspsol', when='+cuda', msg='+vaspsol only available for CPU')
conflicts('+openmp', when='@:6.1.1', msg='openmp support started from 6.2')
parallel = False parallel = False
def edit(self, spec, prefix): def edit(self, spec, prefix):
if '%gcc' in spec: if '%gcc' in spec:
make_include = join_path('arch', 'makefile.include.linux_gnu') 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: elif '%nvhpc' in spec:
make_include = join_path('arch', 'makefile.include.linux_pgi') make_include = join_path('arch', 'makefile.include.linux_pgi')
filter_file('-pgc++libs', '-c++libs', make_include, string=True) filter_file('-pgc++libs', '-c++libs', make_include, string=True)
@ -67,11 +75,45 @@ def edit(self, spec, prefix):
spec['qd'].prefix.include, make_include) spec['qd'].prefix.include, make_include)
filter_file('/opt/pgi/qd-2.3.17/install/lib', filter_file('/opt/pgi/qd-2.3.17/install/lib',
spec['qd'].prefix.lib, make_include) spec['qd'].prefix.lib, make_include)
filter_file('^SCALAPACK[ ]{0,}=.*$', 'SCALAPACK ?=', make_include) elif '%aocc' in spec:
if '+openmp' in spec:
copy(
join_path('arch', 'makefile.include.linux_gnu_omp'),
join_path('arch', 'makefile.include.linux_aocc_omp')
)
make_include = join_path('arch', 'makefile.include.linux_aocc_omp')
else:
copy(
join_path('arch', 'makefile.include.linux_gnu'),
join_path('arch', 'makefile.include.linux_aocc')
)
make_include = join_path('arch', 'makefile.include.linux_aocc')
filter_file(
'gcc', '{0} {1}'.format(spack_cc, '-Mfree'),
make_include, string=True
)
filter_file('g++', spack_cxx, make_include, string=True)
filter_file('^CFLAGS_LIB[ ]{0,}=.*$',
'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: else:
make_include = join_path('arch', if '+openmp' in spec:
'makefile.include.linux_' + make_include = join_path('arch',
spec.compiler.name) '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') os.rename(make_include, 'makefile.include')
@ -90,7 +132,7 @@ def edit(self, spec, prefix):
filter_file('^FFTW[ ]{0,}?=.*$', 'FFTW ?=', 'makefile.include') filter_file('^FFTW[ ]{0,}?=.*$', 'FFTW ?=', 'makefile.include')
filter_file('^MPI_INC[ ]{0,}=.*$', 'MPI_INC ?=', 'makefile.include') filter_file('^MPI_INC[ ]{0,}=.*$', 'MPI_INC ?=', 'makefile.include')
filter_file('-DscaLAPACK.*$\n', '', 'makefile.include') filter_file('-DscaLAPACK.*$\n', '', 'makefile.include')
filter_file('^SCALAPACK*$', '', 'makefile.include') filter_file('^SCALAPACK[ ]{0,}=.*$', 'SCALAPACK ?=', 'makefile.include')
if '+cuda' in spec: if '+cuda' in spec:
filter_file('^OBJECTS_GPU[ ]{0,}=.*$', filter_file('^OBJECTS_GPU[ ]{0,}=.*$',
@ -118,8 +160,14 @@ def setup_build_environment(self, spack_env):
if '%nvhpc' in self.spec: if '%nvhpc' in self.spec:
cpp_options.extend(['-DHOST=\\"LinuxPGI\\"', '-DPGI16', cpp_options.extend(['-DHOST=\\"LinuxPGI\\"', '-DPGI16',
'-Dqd_emulate']) '-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: else:
cpp_options.append('-DHOST=\\"LinuxGNU\\"') cpp_options.append('-DHOST=\\"LinuxGNU\\"')
if self.spec.satisfies('@6:'): if self.spec.satisfies('@6:'):
cpp_options.append('-Dvasp6') cpp_options.append('-Dvasp6')
@ -129,10 +177,12 @@ def setup_build_environment(self, spack_env):
fflags.append('-w') fflags.append('-w')
elif '%nvhpc' in spec: elif '%nvhpc' in spec:
fflags.extend(['-Mnoupcase', '-Mbackslash', '-Mlarge_arrays']) 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('BLAS', spec['blas'].libs.ld_flags)
spack_env.set('LAPACK', spec['lapack'].libs.ld_flags) spack_env.set('LAPACK', spec['lapack'].libs.ld_flags)
spack_env.set('FFTW', spec['fftw'].prefix) spack_env.set('FFTW', spec['fftw-api'].prefix)
spack_env.set('MPI_INC', spec['mpi'].prefix.include) spack_env.set('MPI_INC', spec['mpi'].prefix.include)
if '%nvhpc' in spec: if '%nvhpc' in spec:
@ -140,7 +190,7 @@ def setup_build_environment(self, spack_env):
if '+scalapack' in spec: if '+scalapack' in spec:
cpp_options.append('-DscaLAPACK') cpp_options.append('-DscaLAPACK')
spack_env.set('SCALAPACK', spec['netlib-scalapack'].libs.ld_flags) spack_env.set('SCALAPACK', spec['scalapack'].libs.ld_flags)
if '+cuda' in spec: if '+cuda' in spec:
cpp_gpu = ['-DCUDA_GPU', '-DRPROMU_CPROJ_OVERLAP', cpp_gpu = ['-DCUDA_GPU', '-DRPROMU_CPROJ_OVERLAP',