diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/py-gpaw/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/py-gpaw/package.py | 135 |
1 files changed, 65 insertions, 70 deletions
diff --git a/var/spack/repos/builtin/packages/py-gpaw/package.py b/var/spack/repos/builtin/packages/py-gpaw/package.py index 2c6d7d7657..f6a51752ff 100644 --- a/var/spack/repos/builtin/packages/py-gpaw/package.py +++ b/var/spack/repos/builtin/packages/py-gpaw/package.py @@ -14,53 +14,51 @@ class PyGpaw(PythonPackage): homepage = "https://wiki.fysik.dtu.dk/gpaw/index.html" pypi = "gpaw/gpaw-1.3.0.tar.gz" - version('21.1.0', sha256='96843b68e04bd1c12606036c9f99b0ddfa5e6ee08ce46835e6bb347a6bd560a3') - version('20.10.0', sha256='77c3d3918f5cc118e448f8063af4807d163b31d502067f5cbe31fc756eb3971d') - version('20.1.0', sha256='c84307eb9943852d78d966c0c8856fcefdefa68621139906909908fb641b8421') - version('19.8.1', sha256='79dee367d695d68409c4d69edcbad5c8679137d6715da403f6c2500cb2178c2a') - version('1.3.0', sha256='cf601c69ac496421e36111682bcc1d23da2dba2aabc96be51accf73dea30655c') + version("21.1.0", sha256="96843b68e04bd1c12606036c9f99b0ddfa5e6ee08ce46835e6bb347a6bd560a3") + version("20.10.0", sha256="77c3d3918f5cc118e448f8063af4807d163b31d502067f5cbe31fc756eb3971d") + version("20.1.0", sha256="c84307eb9943852d78d966c0c8856fcefdefa68621139906909908fb641b8421") + version("19.8.1", sha256="79dee367d695d68409c4d69edcbad5c8679137d6715da403f6c2500cb2178c2a") + version("1.3.0", sha256="cf601c69ac496421e36111682bcc1d23da2dba2aabc96be51accf73dea30655c") - variant('mpi', default=True, description='Build with MPI support') - variant('scalapack', default=True, - description='Build with ScaLAPACK support') - variant('fftw', default=True, description='Build with FFTW support') - variant('libvdwxc', default=True, description='Build with libvdwxc support') + variant("mpi", default=True, description="Build with MPI support") + variant("scalapack", default=True, description="Build with ScaLAPACK support") + variant("fftw", default=True, description="Build with FFTW support") + variant("libvdwxc", default=True, description="Build with libvdwxc support") - depends_on('mpi', when='+mpi', type=('build', 'link', 'run')) - depends_on('python@2.6:', type=('build', 'run'), when='@:1.3.0') - depends_on('python@3.5:', type=('build', 'run'), when='@19.8.1:') - depends_on('python@3.6:', type=('build', 'run'), when='@20.10.0:') - depends_on('py-setuptools', type='build') - depends_on('py-ase@3.13.0:', type=('build', 'run'), when='@1.3.0') - depends_on('py-ase@3.18.0:', type=('build', 'run'), when='@19.8.1') - depends_on('py-ase@3.19.0:', type=('build', 'run'), when='@20.1.0') - depends_on('py-ase@3.20.1:', type=('build', 'run'), when='@20.10.0') - depends_on('py-ase@3.21.0:', type=('build', 'run'), when='@21.1.0') - depends_on('py-numpy +blas +lapack', type=('build', 'run')) - depends_on('py-scipy', type=('build', 'run')) - depends_on('libxc@3:4.3.4') - depends_on('blas') - depends_on('lapack') - depends_on('fftw+mpi', when='+fftw +mpi') - depends_on('fftw~mpi', when='+fftw ~mpi') - depends_on('scalapack', when='+scalapack') - depends_on('libvdwxc', when='+libvdwxc') + depends_on("mpi", when="+mpi", type=("build", "link", "run")) + depends_on("python@2.6:", type=("build", "run"), when="@:1.3.0") + depends_on("python@3.5:", type=("build", "run"), when="@19.8.1:") + depends_on("python@3.6:", type=("build", "run"), when="@20.10.0:") + depends_on("py-setuptools", type="build") + depends_on("py-ase@3.13.0:", type=("build", "run"), when="@1.3.0") + depends_on("py-ase@3.18.0:", type=("build", "run"), when="@19.8.1") + depends_on("py-ase@3.19.0:", type=("build", "run"), when="@20.1.0") + depends_on("py-ase@3.20.1:", type=("build", "run"), when="@20.10.0") + depends_on("py-ase@3.21.0:", type=("build", "run"), when="@21.1.0") + depends_on("py-numpy +blas +lapack", type=("build", "run")) + depends_on("py-scipy", type=("build", "run")) + depends_on("libxc@3:4.3.4") + depends_on("blas") + depends_on("lapack") + depends_on("fftw+mpi", when="+fftw +mpi") + depends_on("fftw~mpi", when="+fftw ~mpi") + depends_on("scalapack", when="+scalapack") + depends_on("libvdwxc", when="+libvdwxc") - patch('libxc.patch', when='@1.3.0') + patch("libxc.patch", when="@1.3.0") def patch(self): spec = self.spec # For build notes see https://wiki.fysik.dtu.dk/gpaw/install.html - libxc = spec['libxc'] - blas = spec['blas'] - lapack = spec['lapack'] + libxc = spec["libxc"] + blas = spec["blas"] + lapack = spec["lapack"] - python_include = spec['python'].headers.directories[0] + python_include = spec["python"].headers.directories[0] numpy_include = join_path( - spec['py-numpy'].prefix, - spec['python'].package.platlib, - 'numpy', 'core', 'include') + spec["py-numpy"].prefix, spec["python"].package.platlib, "numpy", "core", "include" + ) libs = blas.libs + lapack.libs + libxc.libs include_dirs = [ @@ -68,56 +66,53 @@ class PyGpaw(PythonPackage): numpy_include, blas.prefix.include, lapack.prefix.include, - libxc.prefix.include + libxc.prefix.include, ] - if '+mpi' in spec: - libs += spec['mpi'].libs - mpi_include_dirs = repr([spec['mpi'].prefix.include]) - mpi_library_dirs = repr(list(spec['mpi'].libs.directories)) - include_dirs.append(spec['mpi'].prefix.include) - if '+scalapack' in spec: - libs += spec['scalapack'].libs - include_dirs.append(spec['scalapack'].prefix.include) - scalapack_macros = repr([ - ('GPAW_NO_UNDERSCORE_CBLACS', '1'), - ('GPAW_NO_UNDERSCORE_CSCALAPACK', '1') - ]) - if '+fftw' in spec: - libs += spec['fftw'].libs - include_dirs.append(spec['fftw'].prefix.include) - if '+libvdwxc' in spec: - libs += spec['libvdwxc'].libs - include_dirs.append(spec['libvdwxc'].prefix.include) + if "+mpi" in spec: + libs += spec["mpi"].libs + mpi_include_dirs = repr([spec["mpi"].prefix.include]) + mpi_library_dirs = repr(list(spec["mpi"].libs.directories)) + include_dirs.append(spec["mpi"].prefix.include) + if "+scalapack" in spec: + libs += spec["scalapack"].libs + include_dirs.append(spec["scalapack"].prefix.include) + scalapack_macros = repr( + [("GPAW_NO_UNDERSCORE_CBLACS", "1"), ("GPAW_NO_UNDERSCORE_CSCALAPACK", "1")] + ) + if "+fftw" in spec: + libs += spec["fftw"].libs + include_dirs.append(spec["fftw"].prefix.include) + if "+libvdwxc" in spec: + libs += spec["libvdwxc"].libs + include_dirs.append(spec["libvdwxc"].prefix.include) lib_dirs = list(libs.directories) libs = list(libs.names) - rpath_str = ':'.join(self.rpath) + rpath_str = ":".join(self.rpath) - if spec.satisfies('@:19.8.1'): - cfgfile = 'customize.py' + if spec.satisfies("@:19.8.1"): + cfgfile = "customize.py" else: - cfgfile = 'siteconfig.py' + cfgfile = "siteconfig.py" - with open(cfgfile, 'w') as f: + with open(cfgfile, "w") as f: f.write("libraries = {0}\n".format(repr(libs))) f.write("include_dirs = {0}\n".format(repr(include_dirs))) f.write("library_dirs = {0}\n".format(repr(lib_dirs))) - f.write( - "extra_link_args += ['-Wl,-rpath={0}']\n".format(rpath_str) - ) - if '+mpi' in spec: + f.write("extra_link_args += ['-Wl,-rpath={0}']\n".format(rpath_str)) + if "+mpi" in spec: f.write("define_macros += [('PARALLEL', '1')]\n") - f.write("compiler='{0}'\n".format(spec['mpi'].mpicc)) - f.write("mpicompiler = '{0}'\n".format(spec['mpi'].mpicc)) + f.write("compiler='{0}'\n".format(spec["mpi"].mpicc)) + f.write("mpicompiler = '{0}'\n".format(spec["mpi"].mpicc)) f.write("mpi_include_dirs = {0}\n".format(mpi_include_dirs)) f.write("mpi_library_dirs = {0}\n".format(mpi_library_dirs)) else: f.write("compiler='{0}'\n".format(self.compiler.cc)) f.write("mpicompiler = None\n") - if '+scalapack' in spec: + if "+scalapack" in spec: f.write("scalapack = True\n") f.write("define_macros += {0}\n".format(scalapack_macros)) - if '+fftw' in spec: + if "+fftw" in spec: f.write("fftw = True\n") - if '+libvdwxc' in spec: + if "+libvdwxc" in spec: f.write("libvdwxc = True\n") |