cp2k: add dependency on smm and libxc & new version 5.1 (#6194)
* cp2k: add libxsmm dependency * cp2k: add libxc dependency * cp2k: add smm variant to select from libxsmm or libsmm * cp2k: add version 5.1
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baip
Christoph Junghans
parent
7da8a02cbf
commit
697f3ea71d
@ -36,33 +36,39 @@ class Cp2k(Package):
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"""
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homepage = 'https://www.cp2k.org'
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url = 'https://sourceforge.net/projects/cp2k/files/cp2k-3.0.tar.bz2'
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list_url = 'https://sourceforge.net/projects/cp2k/files/'
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version('5.1', 'f25cf301aec471d7059179de4dac3ee7')
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version('4.1', 'b0534b530592de15ac89828b1541185e')
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version('3.0', 'c05bc47335f68597a310b1ed75601d35')
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variant('mpi', default=True, description='Enable MPI support')
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variant('smm', default='libxsmm', values=('libxsmm', 'libsmm', 'none'),
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description='Library for small matrix multiplications')
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variant('plumed', default=False, description='Enable PLUMED support')
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depends_on('python', type='build')
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depends_on('lapack')
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depends_on('blas')
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depends_on('fftw')
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depends_on('libint@:1.2', when='@3.0,4.1')
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depends_on('fftw@3:')
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depends_on('libint@1.1.4:1.2', when='@3.0:5.999')
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depends_on('libxsmm', when='smm=libxsmm')
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depends_on('libxc@2.2.2:')
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depends_on('mpi@2:', when='+mpi')
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depends_on('scalapack', when='+mpi')
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depends_on('elpa@2011.12:2016.13', when='+mpi')
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depends_on('pexsi+fortran@0.9.0:0.9.999', when='+mpi@:4.999')
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depends_on('pexsi+fortran@0.10.0:', when='+mpi@5.0:')
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depends_on('plumed+shared+mpi', when='+plumed+mpi')
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depends_on('plumed+shared~mpi', when='+plumed~mpi')
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depends_on('pexsi+fortran', when='+mpi')
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# Apparently cp2k@4.1 needs an "experimental" version of libwannier.a
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# which is only available contacting the developer directly. See INSTALL
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# in the stage of cp2k@4.1
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depends_on('wannier90', when='@3.0+mpi')
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depends_on('elpa', when='+mpi')
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# TODO : add dependency on libsmm, libxsmm
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# TODO : add dependency on CUDA
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parallel = False
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@ -78,24 +84,31 @@ def install(self, spec, prefix):
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with open(makefile, 'w') as mkf:
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# Optimization flags
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optflags = {
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'gcc': ['-O2',
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'gcc': [
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'-O2',
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'-mtune=native',
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'-funroll-loops',
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'-ffast-math',
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'-ftree-vectorize',
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'-funroll-loops',
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'-mtune=native'],
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'intel': ['-O2',
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], 'intel': [
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'-O2',
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'-pc64',
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'-unroll']
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'-unroll',
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]
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}
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dflags = ['-DNDEBUG']
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libxc = spec['libxc:fortran,static']
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cppflags = [
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'-D__FFTW3',
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'-D__LIBINT',
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'-D__LIBINT_MAX_AM=6',
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'-D__LIBDERIV_MAX_AM1=5',
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spec['fftw'].headers.cpp_flags
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'-D__LIBXC',
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spec['fftw'].headers.cpp_flags,
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libxc.headers.cpp_flags
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]
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if '^mpi@3:' in spec:
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@ -109,18 +122,15 @@ def install(self, spec, prefix):
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cflags = copy.deepcopy(optflags[self.spec.compiler.name])
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cxxflags = copy.deepcopy(optflags[self.spec.compiler.name])
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fcflags = copy.deepcopy(optflags[self.spec.compiler.name])
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fcflags.extend([
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'-ffree-form',
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'-ffree-line-length-none',
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spec['fftw'].headers.cpp_flags
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])
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if '%intel' in spec:
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cflags.append('-fp-model precise')
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cxxflags.append('-fp-model precise')
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fcflags.extend(['-fp-model source', '-heap-arrays 64'])
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elif '%gcc' in spec:
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fcflags.extend(['-ffree-form', '-ffree-line-length-none'])
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fftw = find_libraries('libfftw3', root=spec['fftw'].prefix.lib)
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fftw = spec['fftw'].libs
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ldflags = [fftw.search_flags]
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if 'superlu-dist@4.3' in spec:
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@ -160,7 +170,7 @@ def install(self, spec, prefix):
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mkf.write('CPP = # {0.compiler.cc} -P\n\n'.format(self))
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mkf.write('AR = xiar -r\n\n')
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else:
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mkf.write('CPP = {0.compiler.cc} -E\n\n'.format(self))
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mkf.write('CPP = # {0.compiler.cc} -E\n\n'.format(self))
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mkf.write('AR = ar -r\n\n')
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fc = self.compiler.fc if '~mpi' in spec else self.spec['mpi'].mpifc
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mkf.write('FC = {0}\n'.format(fc))
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@ -183,18 +193,34 @@ def install(self, spec, prefix):
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cppflags.extend([
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'-D__parallel',
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'-D__LIBPEXSI',
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'-D__ELPA3',
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'-D__SCALAPACK'
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])
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elpa = spec['elpa']
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if spec.satisfies('@:4.999'):
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if elpa.satisfies('@:2014.5.999'):
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cppflags.append('-D__ELPA')
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elif elpa.satisfies('@2014.6:2015.10.999'):
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cppflags.append('-D__ELPA2')
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else:
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cppflags.append('-D__ELPA3')
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else:
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cppflags.append('-D__ELPA={0}{1:02d}'.format(
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elpa.version[0], int(elpa.version[1])))
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fcflags.append('-I' + join_path(
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elpa.prefix, 'include',
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'elpa-{0}'.format(str(elpa.version)), 'elpa'
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))
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if 'wannier90' in spec:
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cppflags.append('-D__WANNIER90')
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fcflags.extend([
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# spec['elpa:fortran'].headers.cpp_flags
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'-I' + join_path(
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spec['elpa'].prefix,
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elpa.prefix,
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'include',
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'elpa-{0}'.format(str(spec['elpa'].version)),
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'elpa-{0}'.format(str(elpa.version)),
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'modules'
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),
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# spec[pexsi:fortran].headers.cpp_flags
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@ -203,7 +229,7 @@ def install(self, spec, prefix):
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scalapack = spec['scalapack'].libs
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ldflags.append(scalapack.search_flags)
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libs.extend([
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join_path(spec['elpa'].prefix.lib,
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join_path(elpa.prefix.lib,
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'libelpa.{0}'.format(dso_suffix)),
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join_path(spec['pexsi'].prefix.lib, 'libpexsi.a'),
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join_path(spec['superlu-dist'].prefix.lib,
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@ -230,9 +256,37 @@ def install(self, spec, prefix):
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# LAPACK / BLAS
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lapack = spec['lapack'].libs
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blas = spec['blas'].libs
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ldflags.append((lapack + blas).search_flags)
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libs.extend([str(x) for x in (fftw, lapack, blas)])
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ldflags.append(libxc.libs.search_flags)
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libs.extend([str(x) for x in (fftw, lapack, blas, libxc.libs)])
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if 'smm=libsmm' in spec:
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lib_dir = join_path('lib', cp2k_architecture, cp2k_version)
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mkdirp(lib_dir)
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try:
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shutil.copy(env['LIBSMM_PATH'],
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join_path(lib_dir, 'libsmm.a'))
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except KeyError:
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raise KeyError('Point environment variable LIBSMM_PATH to '
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'the absolute path of the libsmm.a file')
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except IOError:
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raise IOError('The file LIBSMM_PATH pointed to does not '
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'exist. Note that it must be absolute path.')
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cppflags.extend([
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'-D__HAS_smm_dnn',
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'-D__HAS_smm_vec',
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])
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libs.append('-lsmm')
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elif 'smm=libxsmm' in spec:
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cppflags.extend([
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'-D__LIBXSMM',
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spec['libxsmm'].headers.cpp_flags,
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])
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libxsmm = spec['libxsmm'].libs
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ldflags.append(libxsmm.search_flags)
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libs.append(str(libxsmm))
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dflags.extend(cppflags)
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cflags.extend(cppflags)
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