diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/bigdft-core/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/bigdft-core/package.py | 157 |
1 files changed, 77 insertions, 80 deletions
diff --git a/var/spack/repos/builtin/packages/bigdft-core/package.py b/var/spack/repos/builtin/packages/bigdft-core/package.py index 539d93a9ae..38973b9931 100644 --- a/var/spack/repos/builtin/packages/bigdft-core/package.py +++ b/var/spack/repos/builtin/packages/bigdft-core/package.py @@ -8,125 +8,122 @@ from spack.package import * class BigdftCore(AutotoolsPackage, CudaPackage): """BigDFT-core: the core components of BigDFT, an electronic structure calculation - based on Daubechies wavelets.""" + based on Daubechies wavelets.""" homepage = "https://bigdft.org/" - url = "https://gitlab.com/l_sim/bigdft-suite/-/archive/1.9.2/bigdft-suite-1.9.2.tar.gz" - git = "https://gitlab.com/l_sim/bigdft-suite.git" - - version('develop', branch='devel') - version('1.9.2', sha256='dc9e49b68f122a9886fa0ef09970f62e7ba21bb9ab1b86be9b7d7e22ed8fbe0f') - version('1.9.1', sha256='3c334da26d2a201b572579fc1a7f8caad1cbf971e848a3e10d83bc4dc8c82e41') - version('1.9.0', sha256='4500e505f5a29d213f678a91d00a10fef9dc00860ea4b3edf9280f33ed0d1ac8') - version('1.8.3', sha256='f112bb08833da4d11dd0f14f7ab10d740b62bc924806d77c985eb04ae0629909') - version('1.8.2', sha256='042e5a3b478b1a4c050c450a9b1be7bcf8e13eacbce4759b7f2d79268b298d61') - version('1.8.1', sha256='e09ff0ba381f6ffbe6a3c0cb71db5b73117874beb41f22a982a7e5ba32d018b3') - - variant('mpi', default=True, description='Enable MPI support') - variant('openmp', default=True, description='Enable OpenMP support') - variant('scalapack', default=True, description='Enable SCALAPACK support') - variant('openbabel', default=False, description='Enable detection of openbabel compilation') - - depends_on('python@:2.8', type=('build', 'run'), when="@:1.8.3") - depends_on('python@3.0:', type=('build', 'run'), when="@1.9.0:") - depends_on('python@3.0:', type=('build', 'run'), when="@develop") - - depends_on('blas') - depends_on('lapack') - depends_on('py-pyyaml') - depends_on('libgain') - depends_on('mpi', when='+mpi') - depends_on('scalapack', when='+scalapack') - depends_on('openbabel', when='+openbabel') - depends_on('libxc@:2.2.2', when='@:1.9.1') - depends_on('libxc@:4.3.4', when='@1.9.2:') - depends_on('libxc@:4.3.4', when='@develop') - - for vers in ['1.8.1', '1.8.2', '1.8.3', '1.9.0', '1.9.1', '1.9.2', 'develop']: - depends_on('bigdft-futile@{0}'.format(vers), when='@{0}'.format(vers)) - depends_on('bigdft-chess@{0}'.format(vers), when='@{0}'.format(vers)) - depends_on('bigdft-psolver@{0}'.format(vers), when='@{0}'.format(vers)) - depends_on('bigdft-libabinit@{0}'.format(vers), when='@{0}'.format(vers)) + url = "https://gitlab.com/l_sim/bigdft-suite/-/archive/1.9.2/bigdft-suite-1.9.2.tar.gz" + git = "https://gitlab.com/l_sim/bigdft-suite.git" + + version("develop", branch="devel") + version("1.9.2", sha256="dc9e49b68f122a9886fa0ef09970f62e7ba21bb9ab1b86be9b7d7e22ed8fbe0f") + version("1.9.1", sha256="3c334da26d2a201b572579fc1a7f8caad1cbf971e848a3e10d83bc4dc8c82e41") + version("1.9.0", sha256="4500e505f5a29d213f678a91d00a10fef9dc00860ea4b3edf9280f33ed0d1ac8") + version("1.8.3", sha256="f112bb08833da4d11dd0f14f7ab10d740b62bc924806d77c985eb04ae0629909") + version("1.8.2", sha256="042e5a3b478b1a4c050c450a9b1be7bcf8e13eacbce4759b7f2d79268b298d61") + version("1.8.1", sha256="e09ff0ba381f6ffbe6a3c0cb71db5b73117874beb41f22a982a7e5ba32d018b3") + + variant("mpi", default=True, description="Enable MPI support") + variant("openmp", default=True, description="Enable OpenMP support") + variant("scalapack", default=True, description="Enable SCALAPACK support") + variant("openbabel", default=False, description="Enable detection of openbabel compilation") + + depends_on("python@:2.8", type=("build", "run"), when="@:1.8.3") + depends_on("python@3.0:", type=("build", "run"), when="@1.9.0:") + depends_on("python@3.0:", type=("build", "run"), when="@develop") + + depends_on("blas") + depends_on("lapack") + depends_on("py-pyyaml") + depends_on("libgain") + depends_on("mpi", when="+mpi") + depends_on("scalapack", when="+scalapack") + depends_on("openbabel", when="+openbabel") + depends_on("libxc@:2.2.2", when="@:1.9.1") + depends_on("libxc@:4.3.4", when="@1.9.2:") + depends_on("libxc@:4.3.4", when="@develop") + + for vers in ["1.8.1", "1.8.2", "1.8.3", "1.9.0", "1.9.1", "1.9.2", "develop"]: + depends_on("bigdft-futile@{0}".format(vers), when="@{0}".format(vers)) + depends_on("bigdft-chess@{0}".format(vers), when="@{0}".format(vers)) + depends_on("bigdft-psolver@{0}".format(vers), when="@{0}".format(vers)) + depends_on("bigdft-libabinit@{0}".format(vers), when="@{0}".format(vers)) build_directory = "bigdft" def autoreconf(self, spec, prefix): - autoreconf = which('autoreconf') + autoreconf = which("autoreconf") with working_dir(self.build_directory): - autoreconf('-fi') + autoreconf("-fi") def configure_args(self): spec = self.spec prefix = self.prefix - python_version = spec['python'].version.up_to(2) - pyyaml = join_path(spec['py-pyyaml'].prefix.lib, - 'python{0}'.format(python_version)) + python_version = spec["python"].version.up_to(2) + pyyaml = join_path(spec["py-pyyaml"].prefix.lib, "python{0}".format(python_version)) openmp_flag = [] - if '+openmp' in spec: + if "+openmp" in spec: openmp_flag.append(self.compiler.openmp_flag) linalg = [] - if '+scalapack' in spec: - linalg.append(spec['scalapack'].libs.ld_flags) - linalg.append(spec['lapack'].libs.ld_flags) - linalg.append(spec['blas'].libs.ld_flags) + if "+scalapack" in spec: + linalg.append(spec["scalapack"].libs.ld_flags) + linalg.append(spec["lapack"].libs.ld_flags) + linalg.append(spec["blas"].libs.ld_flags) args = [ - "FCFLAGS=%s" % " ".join(openmp_flag), - "--with-ext-linalg=%s" % " ".join(linalg), - "--with-pyyaml-path=%s" % pyyaml, - "--with-futile-libs=%s" % spec['bigdft-futile'].prefix.lib, - "--with-futile-incs=%s" % spec['bigdft-futile'].headers.include_flags, - "--with-chess-libs=%s" % spec['bigdft-chess'].prefix.lib, - "--with-chess-incs=%s" % spec['bigdft-chess'].headers.include_flags, - "--with-psolver-libs=%s" % spec['bigdft-psolver'].prefix.lib, - "--with-psolver-incs=%s" % spec['bigdft-psolver'].headers.include_flags, - "--with-libABINIT-libs=%s" % spec['bigdft-libabinit'].prefix.lib, - "--with-libABINIT-incs=%s" % spec['bigdft-libabinit'].headers.include_flags, - "--with-libgain-libs=%s" % spec['libgain'].libs.ld_flags, - "--with-libgain-incs=%s" % spec['libgain'].headers.include_flags, - "--with-libxc-libs=%s %s" % (spec['libxc'].libs.ld_flags, - spec['libxc'].libs.ld_flags + "f90"), - "--with-libxc-incs=%s" % spec['libxc'].headers.include_flags, + "FCFLAGS=%s" % " ".join(openmp_flag), + "--with-ext-linalg=%s" % " ".join(linalg), + "--with-pyyaml-path=%s" % pyyaml, + "--with-futile-libs=%s" % spec["bigdft-futile"].prefix.lib, + "--with-futile-incs=%s" % spec["bigdft-futile"].headers.include_flags, + "--with-chess-libs=%s" % spec["bigdft-chess"].prefix.lib, + "--with-chess-incs=%s" % spec["bigdft-chess"].headers.include_flags, + "--with-psolver-libs=%s" % spec["bigdft-psolver"].prefix.lib, + "--with-psolver-incs=%s" % spec["bigdft-psolver"].headers.include_flags, + "--with-libABINIT-libs=%s" % spec["bigdft-libabinit"].prefix.lib, + "--with-libABINIT-incs=%s" % spec["bigdft-libabinit"].headers.include_flags, + "--with-libgain-libs=%s" % spec["libgain"].libs.ld_flags, + "--with-libgain-incs=%s" % spec["libgain"].headers.include_flags, + "--with-libxc-libs=%s %s" + % (spec["libxc"].libs.ld_flags, spec["libxc"].libs.ld_flags + "f90"), + "--with-libxc-incs=%s" % spec["libxc"].headers.include_flags, "--with-moduledir=%s" % prefix.include, "--prefix=%s" % prefix, "--without-etsf-io", ] - if '+mpi' in spec: - args.append("CC=%s" % spec['mpi'].mpicc) - args.append("CXX=%s" % spec['mpi'].mpicxx) - args.append("FC=%s" % spec['mpi'].mpifc) - args.append("F90=%s" % spec['mpi'].mpifc) - args.append("F77=%s" % spec['mpi'].mpif77) + if "+mpi" in spec: + args.append("CC=%s" % spec["mpi"].mpicc) + args.append("CXX=%s" % spec["mpi"].mpicxx) + args.append("FC=%s" % spec["mpi"].mpifc) + args.append("F90=%s" % spec["mpi"].mpifc) + args.append("F77=%s" % spec["mpi"].mpif77) else: args.append("--disable-mpi") - if '+openmp' in spec: + if "+openmp" in spec: args.append("--with-openmp") else: args.append("--without-openmp") - if '+cuda' in spec: + if "+cuda" in spec: args.append("--enable-opencl") - args.append("--with-ocl-path=%s" % spec['cuda'].prefix) + args.append("--with-ocl-path=%s" % spec["cuda"].prefix) args.append("--enable-cuda-gpu") - args.append("--with-cuda-path=%s" % spec['cuda'].prefix) - args.append("--with-cuda-libs=%s" % spec['cuda'].libs.link_flags) + args.append("--with-cuda-path=%s" % spec["cuda"].prefix) + args.append("--with-cuda-libs=%s" % spec["cuda"].libs.link_flags) - if '+openbabel' in spec: + if "+openbabel" in spec: args.append("--enable-openbabel") - args.append("--with-openbabel-libs=%s" % spec['openbabel'].prefix.lib) - args.append("--with-openbabel-incs=%s" % spec['openbabel'].prefix.include) + args.append("--with-openbabel-libs=%s" % spec["openbabel"].prefix.lib) + args.append("--with-openbabel-incs=%s" % spec["openbabel"].prefix.include) return args @property def libs(self): shared = "+shared" in self.spec - return find_libraries( - 'libbigdft-*', root=self.prefix, shared=shared, recursive=True - ) + return find_libraries("libbigdft-*", root=self.prefix, shared=shared, recursive=True) |