diff options
-rw-r--r-- | var/spack/repos/builtin/packages/vasp/package.py | 70 |
1 files changed, 60 insertions, 10 deletions
diff --git a/var/spack/repos/builtin/packages/vasp/package.py b/var/spack/repos/builtin/packages/vasp/package.py index b1a671117f..6d8873a150 100644 --- a/var/spack/repos/builtin/packages/vasp/package.py +++ b/var/spack/repos/builtin/packages/vasp/package.py @@ -20,6 +20,7 @@ class Vasp(MakefilePackage): 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') @@ -29,6 +30,9 @@ class Vasp(MakefilePackage): tag='V1.0', when='+vaspsol') + variant('openmp', default=False, + description='Enable openmp build') + variant('scalapack', default=False, description='Enables build with SCALAPACK') @@ -42,21 +46,25 @@ class Vasp(MakefilePackage): depends_on('rsync', type='build') depends_on('blas') depends_on('lapack') - depends_on('fftw') + depends_on('fftw-api') 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('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: - 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: make_include = join_path('arch', 'makefile.include.linux_pgi') filter_file('-pgc++libs', '-c++libs', make_include, string=True) @@ -67,11 +75,45 @@ class Vasp(MakefilePackage): spec['qd'].prefix.include, make_include) filter_file('/opt/pgi/qd-2.3.17/install/lib', 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: - make_include = join_path('arch', - 'makefile.include.linux_' + - spec.compiler.name) + 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') @@ -90,7 +132,7 @@ class Vasp(MakefilePackage): 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') + filter_file('^SCALAPACK[ ]{0,}=.*$', 'SCALAPACK ?=', 'makefile.include') if '+cuda' in spec: filter_file('^OBJECTS_GPU[ ]{0,}=.*$', @@ -118,8 +160,14 @@ class Vasp(MakefilePackage): 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') @@ -129,10 +177,12 @@ class Vasp(MakefilePackage): 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'].prefix) + spack_env.set('FFTW', spec['fftw-api'].prefix) spack_env.set('MPI_INC', spec['mpi'].prefix.include) if '%nvhpc' in spec: @@ -140,7 +190,7 @@ class Vasp(MakefilePackage): if '+scalapack' in spec: 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: cpp_gpu = ['-DCUDA_GPU', '-DRPROMU_CPROJ_OVERLAP', |