vasp: add support for aocc (#27950)
Co-authored-by: mohan babu <mohbabul@amd.com>
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AMD Toolchain Support
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@ -20,6 +20,7 @@ class Vasp(MakefilePackage):
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url = "file://{0}/vasp.5.4.4.pl2.tgz".format(os.getcwd())
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manual_download = True
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version('6.2.0', sha256='49e7ba351bd634bc5f5f67a8ef1e38e64e772857a1c02f602828898a84197e25')
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version('6.1.1', sha256='e37a4dfad09d3ad0410833bcd55af6b599179a085299026992c2d8e319bf6927')
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version('5.4.4.pl2', sha256='98f75fd75399a23d76d060a6155f4416b340a1704f256a00146f89024035bc8e')
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version('5.4.4', sha256='5bd2449462386f01e575f9adf629c08cb03a13142806ffb6a71309ca4431cfb3')
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@ -29,6 +30,9 @@ class Vasp(MakefilePackage):
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tag='V1.0',
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when='+vaspsol')
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variant('openmp', default=False,
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description='Enable openmp build')
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variant('scalapack', default=False,
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description='Enables build with SCALAPACK')
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@ -42,20 +46,24 @@ class Vasp(MakefilePackage):
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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('fftw-api')
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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('scalapack', when='+scalapack')
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depends_on('cuda', when='+cuda')
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depends_on('qd', when='%nvhpc')
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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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conflicts('+openmp', when='@:6.1.1', msg='openmp support started from 6.2')
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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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if '+openmp' in spec:
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make_include = join_path('arch', 'makefile.include.linux_gnu_omp')
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else:
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make_include = join_path('arch', 'makefile.include.linux_gnu')
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elif '%nvhpc' in spec:
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make_include = join_path('arch', 'makefile.include.linux_pgi')
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@ -67,7 +75,41 @@ def edit(self, spec, prefix):
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spec['qd'].prefix.include, make_include)
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filter_file('/opt/pgi/qd-2.3.17/install/lib',
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spec['qd'].prefix.lib, make_include)
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filter_file('^SCALAPACK[ ]{0,}=.*$', 'SCALAPACK ?=', make_include)
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elif '%aocc' in spec:
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if '+openmp' in spec:
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copy(
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join_path('arch', 'makefile.include.linux_gnu_omp'),
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join_path('arch', 'makefile.include.linux_aocc_omp')
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)
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make_include = join_path('arch', 'makefile.include.linux_aocc_omp')
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else:
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copy(
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join_path('arch', 'makefile.include.linux_gnu'),
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join_path('arch', 'makefile.include.linux_aocc')
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)
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make_include = join_path('arch', 'makefile.include.linux_aocc')
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filter_file(
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'gcc', '{0} {1}'.format(spack_cc, '-Mfree'),
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make_include, string=True
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)
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filter_file('g++', spack_cxx, make_include, string=True)
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filter_file('^CFLAGS_LIB[ ]{0,}=.*$',
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'CFLAGS_LIB = -O3', make_include)
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filter_file('^FFLAGS_LIB[ ]{0,}=.*$',
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'FFLAGS_LIB = -O2', make_include)
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filter_file('^OFLAG[ ]{0,}=.*$',
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'OFLAG = -O3', make_include)
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filter_file('^FC[ ]{0,}=.*$',
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'FC = {0}'.format(spec['mpi'].mpifc),
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make_include, string=True)
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filter_file('^FCL[ ]{0,}=.*$',
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'FCL = {0}'.format(spec['mpi'].mpifc),
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make_include, string=True)
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else:
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if '+openmp' in spec:
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make_include = join_path('arch',
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'makefile.include.linux_{0}_omp'.
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format(spec.compiler.name))
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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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@ -90,7 +132,7 @@ def edit(self, spec, prefix):
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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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filter_file('^SCALAPACK[ ]{0,}=.*$', 'SCALAPACK ?=', 'makefile.include')
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if '+cuda' in spec:
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filter_file('^OBJECTS_GPU[ ]{0,}=.*$',
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@ -118,8 +160,14 @@ def setup_build_environment(self, spack_env):
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if '%nvhpc' in self.spec:
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cpp_options.extend(['-DHOST=\\"LinuxPGI\\"', '-DPGI16',
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'-Dqd_emulate'])
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elif '%aocc' in self.spec:
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cpp_options.extend(['-DHOST=\\"LinuxGNU\\"',
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'-Dfock_dblbuf'])
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if '+openmp' in self.spec:
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cpp_options.extend(['-D_OPENMP'])
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else:
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cpp_options.append('-DHOST=\\"LinuxGNU\\"')
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if self.spec.satisfies('@6:'):
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cpp_options.append('-Dvasp6')
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@ -129,10 +177,12 @@ def setup_build_environment(self, spack_env):
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fflags.append('-w')
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elif '%nvhpc' in spec:
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fflags.extend(['-Mnoupcase', '-Mbackslash', '-Mlarge_arrays'])
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elif '%aocc' in spec:
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fflags.extend(['-fno-fortran-main', '-Mbackslash', '-ffast-math'])
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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('FFTW', spec['fftw-api'].prefix)
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spack_env.set('MPI_INC', spec['mpi'].prefix.include)
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if '%nvhpc' in spec:
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@ -140,7 +190,7 @@ def setup_build_environment(self, spack_env):
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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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spack_env.set('SCALAPACK', spec['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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