diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/libint/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/libint/package.py | 261 |
1 files changed, 134 insertions, 127 deletions
diff --git a/var/spack/repos/builtin/packages/libint/package.py b/var/spack/repos/builtin/packages/libint/package.py index 479bf5566b..85c875f7bc 100644 --- a/var/spack/repos/builtin/packages/libint/package.py +++ b/var/spack/repos/builtin/packages/libint/package.py @@ -9,15 +9,15 @@ from spack.package import * from spack.pkg.builtin.boost import Boost TUNE_VARIANTS = ( - 'none', - 'cp2k-lmax-4', - 'cp2k-lmax-5', - 'cp2k-lmax-6', - 'cp2k-lmax-7', - 'molgw-lmax-4', - 'molgw-lmax-5', - 'molgw-lmax-6', - 'molgw-lmax-7', + "none", + "cp2k-lmax-4", + "cp2k-lmax-5", + "cp2k-lmax-6", + "cp2k-lmax-7", + "molgw-lmax-4", + "molgw-lmax-5", + "molgw-lmax-6", + "molgw-lmax-7", ) @@ -29,69 +29,80 @@ class Libint(AutotoolsPackage): homepage = "https://github.com/evaleev/libint" url = "https://github.com/evaleev/libint/archive/v2.1.0.tar.gz" - maintainers = ['dev-zero'] - - version('2.6.0', sha256='4ae47e8f0b5632c3d2a956469a7920896708e9f0e396ec10071b8181e4c8d9fa') - version('2.4.2', sha256='86dff38065e69a3a51d15cfdc638f766044cb87e5c6682d960c14f9847e2eac3') - version('2.4.1', sha256='0513be124563fdbbc7cd3c7043e221df1bda236a037027ba9343429a27db8ce4') - version('2.4.0', sha256='52eb16f065406099dcfaceb12f9a7f7e329c9cfcf6ed9bfacb0cff7431dd6019') - version('2.2.0', sha256='f737d485f33ac819d7f28c6ce303b1f3a2296bfd2c14f7c1323f8c5d370bb0e3') - version('2.1.0', sha256='43c453a1663aa1c55294df89ff9ece3aefc8d1bbba5ea31dbfe71b2d812e24c8') - version('1.1.6', sha256='f201b0c621df678cfe8bdf3990796b8976ff194aba357ae398f2f29b0e2985a6') - version('1.1.5', sha256='ec8cd4a4ba1e1a98230165210c293632372f0e573acd878ed62e5ec6f8b6174b') - - variant('debug', default=False, - description='Enable building with debug symbols') - variant('fortran', default=False, - description='Build & install Fortran bindings') - variant('tune', default='none', multi=False, - values=TUNE_VARIANTS, - description='Tune libint for use with the given package') - variant('fma', default=False, - description=('Generate code utilizing FMA' - ' (requires capable CPU and recent enough compiler)')) + maintainers = ["dev-zero"] + + version("2.6.0", sha256="4ae47e8f0b5632c3d2a956469a7920896708e9f0e396ec10071b8181e4c8d9fa") + version("2.4.2", sha256="86dff38065e69a3a51d15cfdc638f766044cb87e5c6682d960c14f9847e2eac3") + version("2.4.1", sha256="0513be124563fdbbc7cd3c7043e221df1bda236a037027ba9343429a27db8ce4") + version("2.4.0", sha256="52eb16f065406099dcfaceb12f9a7f7e329c9cfcf6ed9bfacb0cff7431dd6019") + version("2.2.0", sha256="f737d485f33ac819d7f28c6ce303b1f3a2296bfd2c14f7c1323f8c5d370bb0e3") + version("2.1.0", sha256="43c453a1663aa1c55294df89ff9ece3aefc8d1bbba5ea31dbfe71b2d812e24c8") + version("1.1.6", sha256="f201b0c621df678cfe8bdf3990796b8976ff194aba357ae398f2f29b0e2985a6") + version("1.1.5", sha256="ec8cd4a4ba1e1a98230165210c293632372f0e573acd878ed62e5ec6f8b6174b") + + variant("debug", default=False, description="Enable building with debug symbols") + variant("fortran", default=False, description="Build & install Fortran bindings") + variant( + "tune", + default="none", + multi=False, + values=TUNE_VARIANTS, + description="Tune libint for use with the given package", + ) + variant( + "fma", + default=False, + description=( + "Generate code utilizing FMA" " (requires capable CPU and recent enough compiler)" + ), + ) # Build dependencies - depends_on('autoconf@2.52:', type='build') - depends_on('automake', type='build') - depends_on('libtool', type='build') - depends_on('python', type='build') + depends_on("autoconf@2.52:", type="build") + depends_on("automake", type="build") + depends_on("libtool", type="build") + depends_on("python", type="build") # Libint 2 dependencies # Fixme: Can maintainers please confirm that this is a required dependency - depends_on(Boost.with_default_variants, when='@2:') - depends_on('gmp', when='@2:') + depends_on(Boost.with_default_variants, when="@2:") + depends_on("gmp", when="@2:") for tvariant in TUNE_VARIANTS[1:]: - conflicts('tune={0}'.format(tvariant), when='@:2.5', - msg=('for versions prior to 2.6, tuning for specific' - 'codes/configurations is not supported')) + conflicts( + "tune={0}".format(tvariant), + when="@:2.5", + msg=( + "for versions prior to 2.6, tuning for specific" + "codes/configurations is not supported" + ), + ) def url_for_version(self, version): base_url = "https://github.com/evaleev/libint/archive" - if version == Version('1.0.0'): + if version == Version("1.0.0"): return "{0}/LIBINT_1_00.tar.gz".format(base_url) - elif version < Version('2.1.0'): + elif version < Version("2.1.0"): return "{0}/release-{1}.tar.gz".format(base_url, version.dashed) else: return "{0}/v{1}.tar.gz".format(base_url, version) def autoreconf(self, spec, prefix): if self.spec.satisfies("@2:"): - which('bash')('autogen.sh') + which("bash")("autogen.sh") else: # Fall back since autogen is not available libtoolize() - aclocal('-I', 'lib/autoconf') + aclocal("-I", "lib/autoconf") autoconf() - if '@2.6.0:' in spec: + if "@2.6.0:" in spec: # skip tarball creation and removal of dir with generated code - filter_file(r'^(export::.*)\s+tgz$', r'\1', 'export/Makefile') + filter_file(r"^(export::.*)\s+tgz$", r"\1", "export/Makefile") @property def optflags(self): - flags = '-O2' + flags = "-O2" # microarchitecture-specific optimization flags should be controlled # by Spack, otherwise we may end up with contradictory or invalid flags @@ -101,98 +112,94 @@ class Libint(AutotoolsPackage): def setup_build_environment(self, env): # Set optimization flags - env.set('CFLAGS', self.optflags) - env.set('CXXFLAGS', self.optflags) + env.set("CFLAGS", self.optflags) + env.set("CXXFLAGS", self.optflags) # Change AR to xiar if we compile with Intel and we # find the executable - if '%intel' in self.spec and which('xiar'): - env.set('AR', 'xiar') + if "%intel" in self.spec and which("xiar"): + env.set("AR", "xiar") def configure_args(self): - config_args = [ - '--enable-shared' - ] + config_args = ["--enable-shared"] if self.spec.satisfies("@2:"): # --with-boost option available only from version 2 and above - config_args.extend([ - '--with-boost={0}'.format(self.spec['boost'].prefix) - ]) + config_args.extend(["--with-boost={0}".format(self.spec["boost"].prefix)]) # Optimization flag names have changed in libint 2 - if self.version < Version('2.0.0'): - config_args.extend([ - '--with-cc-optflags={0}'.format(self.optflags), - '--with-cxx-optflags={0}'.format(self.optflags) - ]) + if self.version < Version("2.0.0"): + config_args.extend( + [ + "--with-cc-optflags={0}".format(self.optflags), + "--with-cxx-optflags={0}".format(self.optflags), + ] + ) else: - config_args.extend([ - '--with-cxx-optflags={0}'.format(self.optflags), - '--with-cxxgen-optflags={0}'.format(self.optflags) - ]) + config_args.extend( + [ + "--with-cxx-optflags={0}".format(self.optflags), + "--with-cxxgen-optflags={0}".format(self.optflags), + ] + ) # Options required by CP2K, removed in libint 2 - if self.version < Version('2.0.0'): - config_args.extend([ - '--with-libint-max-am=5', - '--with-libderiv-max-am1=4' - ]) - - if '@2.6.0:' in self.spec: - config_args += ['--with-libint-exportdir=generated'] - config_args += self.enable_or_disable( - 'debug', activation_value=lambda x: 'opt') - config_args += self.enable_or_disable('fma') - - tune_value = self.spec.variants['tune'].value - if tune_value.startswith('cp2k'): - lmax = int(tune_value.split('-lmax-')[1]) + if self.version < Version("2.0.0"): + config_args.extend(["--with-libint-max-am=5", "--with-libderiv-max-am1=4"]) + + if "@2.6.0:" in self.spec: + config_args += ["--with-libint-exportdir=generated"] + config_args += self.enable_or_disable("debug", activation_value=lambda x: "opt") + config_args += self.enable_or_disable("fma") + + tune_value = self.spec.variants["tune"].value + if tune_value.startswith("cp2k"): + lmax = int(tune_value.split("-lmax-")[1]) config_args += [ - '--enable-eri=1', - '--enable-eri2=1', - '--enable-eri3=1', - '--with-max-am={0}'.format(lmax), - '--with-eri-max-am={0},{1}'.format(lmax, lmax - 1), - '--with-eri2-max-am={0},{1}'.format(lmax + 2, lmax + 1), - '--with-eri3-max-am={0},{1}'.format(lmax + 2, lmax + 1), - '--with-opt-am=3', + "--enable-eri=1", + "--enable-eri2=1", + "--enable-eri3=1", + "--with-max-am={0}".format(lmax), + "--with-eri-max-am={0},{1}".format(lmax, lmax - 1), + "--with-eri2-max-am={0},{1}".format(lmax + 2, lmax + 1), + "--with-eri3-max-am={0},{1}".format(lmax + 2, lmax + 1), + "--with-opt-am=3", # keep code-size at an acceptable limit, # cf. https://github.com/evaleev/libint/wiki#program-specific-notes: - '--enable-generic-code', - '--disable-unrolling', + "--enable-generic-code", + "--disable-unrolling", ] - if tune_value.startswith('molgw'): - lmax = int(tune_value.split('-lmax-')[1]) + if tune_value.startswith("molgw"): + lmax = int(tune_value.split("-lmax-")[1]) config_args += [ - '--enable-1body=1', - '--enable-eri=0', - '--enable-eri2=0', - '--enable-eri3=0', - '--with-multipole-max-order=0', - '--with-max-am={0}'.format(lmax), - '--with-eri-max-am={0}'.format(lmax), - '--with-eri2-max-am={0}'.format(lmax), - '--with-eri3-max-am={0}'.format(lmax), - '--with-opt-am=2', - '--enable-contracted-ints', + "--enable-1body=1", + "--enable-eri=0", + "--enable-eri2=0", + "--enable-eri3=0", + "--with-multipole-max-order=0", + "--with-max-am={0}".format(lmax), + "--with-eri-max-am={0}".format(lmax), + "--with-eri2-max-am={0}".format(lmax), + "--with-eri3-max-am={0}".format(lmax), + "--with-opt-am=2", + "--enable-contracted-ints", # keep code-size at an acceptable limit, # cf. https://github.com/evaleev/libint/wiki#program-specific-notes: - '--enable-generic-code', - '--disable-unrolling', + "--enable-generic-code", + "--disable-unrolling", ] return config_args @property def build_targets(self): - if '@2.6.0:' in self.spec: - return ['export'] + if "@2.6.0:" in self.spec: + return ["export"] return [] - @when('@2.6.0:') + @when("@2.6.0:") def build(self, spec, prefix): """ Starting from libint 2.6.0 we're using the 2-stage build @@ -204,37 +211,37 @@ class Libint(AutotoolsPackage): # is deprecated and one should use CMake, but with the currently # recent 2.7.0.b1 it still doesn't work # first generate the libint compiler - make('export') + make("export") # now build the library - with working_dir(os.path.join(self.build_directory, 'generated')): + with working_dir(os.path.join(self.build_directory, "generated")): # straight from the AutotoolsPackage class: config_args = [ - '--prefix={0}'.format(prefix), - '--enable-shared', - '--with-boost={0}'.format(self.spec['boost'].prefix), - '--with-cxx-optflags={0}'.format(self.optflags), + "--prefix={0}".format(prefix), + "--enable-shared", + "--with-boost={0}".format(self.spec["boost"].prefix), + "--with-cxx-optflags={0}".format(self.optflags), ] - config_args += self.enable_or_disable( - 'debug', activation_value=lambda x: 'opt') - config_args += self.enable_or_disable('fortran') + config_args += self.enable_or_disable("debug", activation_value=lambda x: "opt") + config_args += self.enable_or_disable("fortran") - configure = Executable('./configure') + configure = Executable("./configure") configure(*config_args) make() - @when('@2.6.0:') + @when("@2.6.0:") def check(self): - with working_dir(os.path.join(self.build_directory, 'generated')): - make('check') + with working_dir(os.path.join(self.build_directory, "generated")): + make("check") - @when('@2.6.0:') + @when("@2.6.0:") def install(self, spec, prefix): - with working_dir(os.path.join(self.build_directory, 'generated')): - make('install') + with working_dir(os.path.join(self.build_directory, "generated")): + make("install") def patch(self): # Use Fortran compiler to link the Fortran example, not the C++ # compiler - if '+fortran' in self.spec: - filter_file('$(CXX) $(CXXFLAGS)', '$(FC) $(FCFLAGS)', - 'export/fortran/Makefile', string=True) + if "+fortran" in self.spec: + filter_file( + "$(CXX) $(CXXFLAGS)", "$(FC) $(FCFLAGS)", "export/fortran/Makefile", string=True + ) |