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authorTiziano Müller <tiziano.mueller@chem.uzh.ch>2020-04-28 02:42:33 +0200
committerGitHub <noreply@github.com>2020-04-27 19:42:33 -0500
commit3115b5c75886fc657209176cf55f6381f13a9ced (patch)
tree0389b4d081a02b800845fc4f8b9b6a7f321655db /var
parentf5a5a11c77a76939676a5bc2298fadc947091a9a (diff)
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CP2K: arch file improvements and blas-dependency simplification (#16074)
* cp2k: prettify arch-file, call pkg-config directly this allows to re-use the arch-file without having to load the complete Spack environment, for example after a dev-build * cp2k: use consistency check instead of blas lib enum this makes using other BLAS/LAPACK implementations possible without explicitly adding support for them * cp2k: add basic support for Cray and XL Compilers, correct Intel fp mode * cp2k: add myself as maintainer * cp2k: use "master" to denote the git version * cp2k: use spack_cc/fc/cxx when possible, set CXX explicitly * cp2k: set __MKL when using the MKL, not just the Intel compiler * cp2k: drop self. when referencing spec where possible * cp2k: add forgotten elpa+openmp dep * cp2k: set C++14 for recent versions
Diffstat (limited to 'var')
-rw-r--r--var/spack/repos/builtin/packages/cp2k/package.py202
1 files changed, 127 insertions, 75 deletions
diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py
index 734b2c0aa3..0a172d025f 100644
--- a/var/spack/repos/builtin/packages/cp2k/package.py
+++ b/var/spack/repos/builtin/packages/cp2k/package.py
@@ -20,16 +20,16 @@ class Cp2k(MakefilePackage, CudaPackage):
git = 'https://github.com/cp2k/cp2k.git'
list_url = 'https://github.com/cp2k/cp2k/releases'
+ maintainers = ['dev-zero']
+
version('7.1', sha256='ccd711a09a426145440e666310dd01cc5772ab103493c4ae6a3470898cd0addb')
version('6.1', sha256='af803558e0a6b9e9d9ce8a3ab955ba32bacd179922455424e061c82c9fefa34b')
version('5.1', sha256='e23613b593354fa82e0b8410e17d94c607a0b8c6d9b5d843528403ab09904412')
version('4.1', sha256='4a3e4a101d8a35ebd80a9e9ecb02697fb8256364f1eccdbe4e5a85d31fe21343')
version('3.0', sha256='1acfacef643141045b7cbade7006f9b7538476d861eeecd9658c9e468dc61151')
- version('develop', branch='master', submodules="True")
+ version('master', branch='master', submodules="True")
variant('mpi', default=True, description='Enable MPI support')
- variant('blas', default='openblas', values=('openblas', 'mkl', 'accelerate'),
- description='Enable the use of OpenBlas/MKL/Accelerate')
variant('openmp', default=False, description='Enable OpenMP support')
variant('smm', default='libxsmm', values=('libxsmm', 'libsmm', 'blas'),
description='Library for small matrix multiplications')
@@ -73,18 +73,9 @@ class Cp2k(MakefilePackage, CudaPackage):
depends_on('python', type='build')
- depends_on('fftw@3:', when='~openmp')
- depends_on('fftw@3:+openmp', when='+openmp')
-
- # see #1712 for the reason to enumerate BLAS libraries here
- depends_on('openblas threads=none', when='blas=openblas ~openmp')
- depends_on('openblas threads=openmp', when='blas=openblas +openmp')
- depends_on('lapack', when='blas=openblas ~openmp')
-
- depends_on('intel-mkl', when="blas=mkl ~openmp")
- depends_on('intel-mkl threads=openmp', when='blas=mkl +openmp')
-
- conflicts('blas=accelerate', '+openmp') # there is no Accelerate with OpenMP support
+ depends_on('blas')
+ depends_on('lapack')
+ depends_on('fftw-api@3')
# require libxsmm-1.11+ since 1.10 can leak file descriptors in Fortran
depends_on('libxsmm@1.11:~header-only', when='smm=libxsmm')
@@ -110,6 +101,7 @@ class Cp2k(MakefilePackage, CudaPackage):
depends_on('cosma+cuda+scalapack', when='+cosma+cuda')
depends_on('elpa@2011.12:2016.13+openmp', when='+openmp+elpa@:5.999')
depends_on('elpa@2011.12:2017.11+openmp', when='+openmp+elpa@6.0:')
+ depends_on('elpa@2018.05:+openmp', when='+openmp+elpa@7.0:')
depends_on('elpa@2011.12:2016.13~openmp', when='~openmp+elpa@:5.999')
depends_on('elpa@2011.12:2017.11~openmp', when='~openmp+elpa@6.0:')
depends_on('elpa@2018.05:~openmp', when='~openmp+elpa@7.0:')
@@ -150,9 +142,7 @@ class Cp2k(MakefilePackage, CudaPackage):
# CP2K needs compiler specific compilation flags, e.g. optflags
conflicts('%clang')
- conflicts('%cray')
conflicts('%nag')
- conflicts('%xl')
@property
def makefile_architecture(self):
@@ -176,9 +166,42 @@ class Cp2k(MakefilePackage, CudaPackage):
def archive_files(self):
return [os.path.join(self.stage.source_path, self.makefile)]
+ def consistency_check(self, spec):
+ """
+ Consistency checks.
+ Due to issue #1712 we can not put them into depends_on/conflicts.
+ """
+
+ if '+openmp' in spec:
+ if '^openblas' in spec and '^openblas threads=openmp' not in spec:
+ raise InstallError(
+ '^openblas threads=openmp required for cp2k+openmp'
+ ' with openblas')
+
+ if '^fftw' in spec and '^fftw +openmp' not in spec:
+ raise InstallError(
+ '^fftw +openmp required for cp2k+openmp'
+ ' with fftw')
+
+ # MKL doesn't need to be checked since they are
+ # OMP thread-safe when using mkl_sequential
+ # BUT: we should check the version of MKL IF it is used for FFTW
+ # since there we need at least v14 of MKL to be safe!
+
def edit(self, spec, prefix):
+ self.consistency_check(spec)
- fftw = spec['fftw:openmp' if '+openmp' in spec else 'fftw']
+ pkgconf = which('pkg-config')
+
+ if '^fftw' in spec:
+ fftw = spec['fftw:openmp' if '+openmp' in spec else 'fftw']
+ fftw_header_dir = fftw.headers.directories[0]
+ elif '^intel-mkl' in spec:
+ fftw = spec['intel-mkl']
+ fftw_header_dir = fftw.headers.directories[0] + '/fftw'
+ elif '^intel-parallel-studio+mkl' in spec:
+ fftw = spec['intel-parallel-studio']
+ fftw_header_dir = fftw.headers.directories[0] + '/fftw'
optimization_flags = {
'gcc': [
@@ -186,15 +209,17 @@ class Cp2k(MakefilePackage, CudaPackage):
'-funroll-loops',
'-ftree-vectorize',
],
- 'intel': ['-O2', '-pc64', '-unroll'],
+ 'intel': ['-O2', '-pc64', '-unroll', ],
'pgi': ['-fast'],
+ 'cray': ['-O2'],
+ 'xl': ['-O3'],
}
dflags = ['-DNDEBUG']
cppflags = [
'-D__LIBINT',
'-D__FFTW3',
- fftw.headers.cpp_flags,
+ '-I{0}'.format(fftw_header_dir),
]
if '@:6.9' in spec:
@@ -220,19 +245,24 @@ class Cp2k(MakefilePackage, CudaPackage):
cflags.append('-fp-model precise')
cxxflags.append('-fp-model precise')
fcflags += [
- '-fp-model source',
+ '-fp-model precise',
'-heap-arrays 64',
'-g',
'-traceback',
]
elif '%gcc' in spec:
- fcflags.extend([
+ fcflags += [
'-ffree-form',
'-ffree-line-length-none',
'-ggdb', # make sure we get proper Fortran backtraces
- ])
+ ]
elif '%pgi' in spec:
- fcflags.extend(['-Mfreeform', '-Mextend'])
+ fcflags += ['-Mfreeform', '-Mextend']
+ elif '%cray' in spec:
+ fcflags += ['-emf', '-ffree', '-hflex_mp=strict']
+ elif '%xl' in spec:
+ fcflags += ['-qpreprocess', '-qstrict', '-q64']
+ ldflags += ['-Wl,--allow-multiple-definition']
if '+openmp' in spec:
cflags.append(self.compiler.openmp_flag)
@@ -241,6 +271,15 @@ class Cp2k(MakefilePackage, CudaPackage):
ldflags.append(self.compiler.openmp_flag)
nvflags.append('-Xcompiler="{0}"'.format(
self.compiler.openmp_flag))
+ elif '%cray' in spec: # Cray enables OpenMP by default
+ cflags += ['-hnoomp']
+ cxxflags += ['-hnoomp']
+ fcflags += ['-hnoomp']
+ ldflags += ['-hnoomp']
+
+ if '@7:' in spec: # recent versions of CP2K use C++14 CUDA code
+ cxxflags.append(self.compiler.cxx14_flag)
+ nvflags.append(self.compiler.cxx14_flag)
ldflags.append(fftw.libs.search_flags)
@@ -257,8 +296,8 @@ class Cp2k(MakefilePackage, CudaPackage):
os.path.join(spec['libint'].libs.directories[0], 'libint.a'),
])
else:
- fcflags += ['$(shell pkg-config --cflags libint2)']
- libs += ['$(shell pkg-config --libs libint2)']
+ fcflags += pkgconf('--cflags', 'libint2', output=str).split()
+ libs += pkgconf('--libs', 'libint2', output=str).split()
if '+plumed' in self.spec:
dflags.extend(['-D__PLUMED2'])
@@ -268,15 +307,16 @@ class Cp2k(MakefilePackage, CudaPackage):
'libplumed.{0}'.format(dso_suffix))
])
- fc = self.compiler.fc if '~mpi' in spec else self.spec['mpi'].mpifc
+ cc = spack_cc if '~mpi' in spec else spec['mpi'].mpicc
+ cxx = spack_cxx if '~mpi' in spec else spec['mpi'].mpicxx
+ fc = spack_fc if '~mpi' in spec else spec['mpi'].mpifc
# Intel
- if '%intel' in self.spec:
+ if '%intel' in spec:
cppflags.extend([
'-D__INTEL',
'-D__HAS_ISO_C_BINDING',
'-D__USE_CP2K_TRACE',
- '-D__MKL'
])
fcflags.extend([
'-diag-disable 8290,8291,10010,10212,11060',
@@ -290,9 +330,9 @@ class Cp2k(MakefilePackage, CudaPackage):
ldflags.append((lapack + blas).search_flags)
libs.extend([str(x) for x in (fftw.libs, lapack, blas)])
- if self.spec.variants['blas'].value == 'mkl':
+ if '^intel-mkl' in spec or '^intel-parallel-studio+mkl' in spec:
cppflags += ['-D__MKL']
- elif self.spec.variants['blas'].value == 'accelerate':
+ elif '^accelerate' in spec:
cppflags += ['-D__ACCELERATE']
if '+cosma' in spec:
@@ -302,7 +342,7 @@ class Cp2k(MakefilePackage, CudaPackage):
libs.extend(cosma)
# MPI
- if '+mpi' in self.spec:
+ if '+mpi' in spec:
cppflags.extend([
'-D__parallel',
'-D__SCALAPACK'
@@ -312,7 +352,7 @@ class Cp2k(MakefilePackage, CudaPackage):
ldflags.append(scalapack.search_flags)
libs.extend(scalapack)
- libs.extend(self.spec['mpi:cxx'].libs)
+ libs.extend(spec['mpi:cxx'].libs)
libs.extend(self.compiler.stdcxx_libs)
if 'wannier90' in spec:
@@ -331,10 +371,10 @@ class Cp2k(MakefilePackage, CudaPackage):
ldflags.append(libxc.libs.search_flags)
libs.append(str(libxc.libs))
else:
- fcflags += ['$(shell pkg-config --cflags libxcf03)']
- libs += ['$(shell pkg-config --libs libxcf03)']
+ fcflags += pkgconf('--cflags', 'libxcf03', output=str).split()
+ libs += pkgconf('--libs', 'libxcf03', output=str).split()
- if '+pexsi' in self.spec:
+ if '+pexsi' in spec:
cppflags.append('-D__LIBPEXSI')
fcflags.append('-I' + os.path.join(
spec['pexsi'].prefix, 'fortran'))
@@ -353,7 +393,7 @@ class Cp2k(MakefilePackage, CudaPackage):
),
])
- if '+elpa' in self.spec:
+ if '+elpa' in spec:
elpa = spec['elpa']
elpa_suffix = '_openmp' if '+openmp' in elpa else ''
elpa_incdir = elpa.headers.directories[0]
@@ -377,27 +417,27 @@ class Cp2k(MakefilePackage, CudaPackage):
int(elpa.version[1])))
fcflags += ['-I{0}'.format(os.path.join(elpa_incdir, 'elpa'))]
- if self.spec.satisfies('+sirius'):
+ if spec.satisfies('+sirius'):
sirius = spec['sirius']
cppflags.append('-D__SIRIUS')
fcflags += ['-I{0}'.format(os.path.join(sirius.prefix, 'fortran'))]
libs += list(sirius.libs)
- if self.spec.satisfies('+cuda'):
+ if spec.satisfies('+cuda'):
cppflags += ['-D__ACC']
libs += ['-lcudart', '-lnvrtc', '-lcuda']
- if self.spec.satisfies('+cuda_blas'):
+ if spec.satisfies('+cuda_blas'):
cppflags += ['-D__DBCSR_ACC=2']
libs += ['-lcublas']
else:
cppflags += ['-D__DBCSR_ACC']
- if self.spec.satisfies('+cuda_fft'):
+ if spec.satisfies('+cuda_fft'):
cppflags += ['-D__PW_CUDA']
libs += ['-lcufft', '-lcublas']
- cuda_arch = self.spec.variants['cuda_arch'].value
+ cuda_arch = spec.variants['cuda_arch'].value
if cuda_arch:
gpuver = {
'35': 'K40',
@@ -407,7 +447,7 @@ class Cp2k(MakefilePackage, CudaPackage):
}[cuda_arch]
if (cuda_arch == '35'
- and self.spec.satisfies('+cuda_arch_35_k20x')):
+ and spec.satisfies('+cuda_arch_35_k20x')):
gpuver = 'K20X'
if 'smm=libsmm' in spec:
@@ -430,12 +470,12 @@ class Cp2k(MakefilePackage, CudaPackage):
libs.append('-lsmm')
elif 'smm=libxsmm' in spec:
- cppflags.extend([
- '-D__LIBXSMM',
- '$(shell pkg-config --cflags-only-other libxsmmf)',
- ])
- fcflags.append('$(shell pkg-config --cflags-only-I libxsmmf)')
- libs.append('$(shell pkg-config --libs libxsmmf)')
+ cppflags += ['-D__LIBXSMM']
+ cppflags += pkgconf('--cflags-only-other', 'libxsmmf',
+ output=str).split()
+ fcflags += pkgconf('--cflags-only-I', 'libxsmmf',
+ output=str).split()
+ libs += pkgconf('--libs', 'libxsmmf', output=str).split()
dflags.extend(cppflags)
cflags.extend(cppflags)
@@ -444,14 +484,21 @@ class Cp2k(MakefilePackage, CudaPackage):
nvflags.extend(cppflags)
with open(self.makefile, 'w') as mkf:
- if '+plumed' in self.spec:
- # Include Plumed.inc in the Makefile
+ if '+plumed' in spec:
+ mkf.write('# include Plumed.inc as recommended by'
+ 'PLUMED to include libraries and flags')
mkf.write('include {0}\n'.format(
- self.spec['plumed'].package.plumed_inc
+ spec['plumed'].package.plumed_inc
))
- mkf.write('CC = {0.compiler.cc}\n'.format(self))
- if '%intel' in self.spec:
+ mkf.write('\n# COMPILER, LINKER, TOOLS\n\n')
+ mkf.write('FC = {0}\n'
+ 'CC = {1}\n'
+ 'CXX = {2}\n'
+ 'LD = {3}\n'
+ .format(fc, cc, cxx, fc))
+
+ if '%intel' in spec:
intel_bin_dir = ancestor(self.compiler.cc)
# CPP is a commented command in Intel arch of CP2K
# This is the hack through which cp2k developers avoid doing :
@@ -459,33 +506,38 @@ class Cp2k(MakefilePackage, CudaPackage):
# ${CPP} <file>.F > <file>.f90
#
# and use `-fpp` instead
- mkf.write('CPP = # {0.compiler.cc} -P\n\n'.format(self))
- mkf.write('AR = {0}/xiar -r\n\n'.format(intel_bin_dir))
+ mkf.write('CPP = # {0} -P\n'.format(spack_cc))
+ mkf.write('AR = {0}/xiar -r\n'.format(intel_bin_dir))
else:
- mkf.write('CPP = # {0.compiler.cc} -E\n\n'.format(self))
- mkf.write('AR = ar -r\n\n')
- mkf.write('FC = {0}\n'.format(fc))
- mkf.write('LD = {0}\n'.format(fc))
+ mkf.write('CPP = # {0} -E\n'.format(spack_cc))
+ mkf.write('AR = ar -r\n')
- if self.spec.satisfies('+cuda'):
+ if spec.satisfies('+cuda'):
mkf.write('NVCC = {0}\n'.format(
- os.path.join(self.spec['cuda'].prefix, 'bin', 'nvcc')))
+ os.path.join(spec['cuda'].prefix, 'bin', 'nvcc')))
# Write compiler flags to file
- mkf.write('DFLAGS = {0}\n\n'.format(' '.join(dflags)))
- mkf.write('CPPFLAGS = {0}\n\n'.format(' '.join(cppflags)))
- mkf.write('CFLAGS = {0}\n\n'.format(' '.join(cflags)))
- mkf.write('CXXFLAGS = {0}\n\n'.format(' '.join(cxxflags)))
- mkf.write('NVFLAGS = {0}\n\n'.format(' '.join(nvflags)))
- mkf.write('FCFLAGS = {0}\n\n'.format(' '.join(fcflags)))
- mkf.write('LDFLAGS = {0}\n\n'.format(' '.join(ldflags)))
+ def fflags(var, lst):
+ return '{0} = {1}\n\n'.format(
+ var,
+ ' \\\n\t'.join(lst))
+
+ mkf.write('\n# FLAGS & LIBRARIES\n')
+ mkf.write(fflags('DFLAGS', dflags))
+ mkf.write(fflags('CPPFLAGS', cppflags))
+ mkf.write(fflags('CFLAGS', cflags))
+ mkf.write(fflags('CXXFLAGS', cxxflags))
+ mkf.write(fflags('NVFLAGS', nvflags))
+ mkf.write(fflags('FCFLAGS', fcflags))
+ mkf.write(fflags('LDFLAGS', ldflags))
+ mkf.write(fflags('LIBS', libs))
+
if '%intel' in spec:
- mkf.write('LDFLAGS_C = {0}\n\n'.format(
- ' '.join(ldflags) + ' -nofor_main')
- )
- mkf.write('LIBS = {0}\n\n'.format(' '.join(libs)))
- mkf.write('GPUVER = {0}\n\n'.format(gpuver))
- mkf.write('DATA_DIR = {0}\n\n'.format(self.prefix.share.data))
+ mkf.write(fflags('LDFLAGS_C', ldflags + ['-nofor_main']))
+
+ mkf.write('# CP2K-specific flags\n\n')
+ mkf.write('GPUVER = {0}\n'.format(gpuver))
+ mkf.write('DATA_DIR = {0}\n'.format(self.prefix.share.data))
@property
def build_directory(self):