diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/rmgdft/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/rmgdft/package.py | 106 |
1 files changed, 54 insertions, 52 deletions
diff --git a/var/spack/repos/builtin/packages/rmgdft/package.py b/var/spack/repos/builtin/packages/rmgdft/package.py index 810e6f20ca..aaaa5dd8d3 100644 --- a/var/spack/repos/builtin/packages/rmgdft/package.py +++ b/var/spack/repos/builtin/packages/rmgdft/package.py @@ -9,78 +9,80 @@ from spack.package import * class Rmgdft(CMakePackage): """RMGDFT is a high performance real-space density functional code - designed for large scale electronic structure calculations.""" + designed for large scale electronic structure calculations.""" homepage = "http://www.rmgdft.org/" - git = "https://github.com/RMGDFT/rmgdft.git" - maintainers = ['elbriggs'] - tags = ['ecp', 'ecp-apps'] - version('master', branch='master') - version('4.3.1', tag='v4.3.1') - version('4.3.0', tag='v4.3.0') - version('4.2.2', tag='v4.2.2') - version('4.2.1', tag='v4.2.1') - - variant('build_type', default='Release', - description='The build type to build', - values=('Debug', 'Release', 'RelWithDebInfo')) - - variant('qmcpack', default=True, - description='Build with qmcpack interface.') - - variant('local_orbitals', default=True, - description='Build O(N) variant.') + git = "https://github.com/RMGDFT/rmgdft.git" + maintainers = ["elbriggs"] + tags = ["ecp", "ecp-apps"] + version("master", branch="master") + version("4.3.1", tag="v4.3.1") + version("4.3.0", tag="v4.3.0") + version("4.2.2", tag="v4.2.2") + version("4.2.1", tag="v4.2.1") + + variant( + "build_type", + default="Release", + description="The build type to build", + values=("Debug", "Release", "RelWithDebInfo"), + ) + + variant("qmcpack", default=True, description="Build with qmcpack interface.") + + variant("local_orbitals", default=True, description="Build O(N) variant.") # Normally we want this but some compilers (e.g. IBM) are # very slow when this is on so provide the option to disable - variant('internal_pp', default=True, - description='Include built-in pseudopotentials. Normally ' - 'enabled but some compilers are slow when ' - 'this is on so provide a disable option.') + variant( + "internal_pp", + default=True, + description="Include built-in pseudopotentials. Normally " + "enabled but some compilers are slow when " + "this is on so provide a disable option.", + ) # RMGDFT 4.0.0 or later requires compiler support for C++14 - compiler_warning = 'RMGDFT 4.0.0 or later requires a ' \ - 'compiler with support for C++14' - conflicts('%gcc@:4', when='@3.6.0:', msg=compiler_warning) - conflicts('%intel@:17', when='@3.6.0:', msg=compiler_warning) - conflicts('%pgi@:17', when='@3.6.0:', msg=compiler_warning) - conflicts('%llvm@:3.4', when='@3.6.0:', msg=compiler_warning) - - depends_on('cmake', type='build') - depends_on('boost+filesystem+iostreams+thread+program_options+system', type='build') - depends_on('boost@1.61.0:1.71.0') - depends_on('fftw-api@3') - depends_on('mpi') - depends_on('hdf5') + compiler_warning = "RMGDFT 4.0.0 or later requires a " "compiler with support for C++14" + conflicts("%gcc@:4", when="@3.6.0:", msg=compiler_warning) + conflicts("%intel@:17", when="@3.6.0:", msg=compiler_warning) + conflicts("%pgi@:17", when="@3.6.0:", msg=compiler_warning) + conflicts("%llvm@:3.4", when="@3.6.0:", msg=compiler_warning) + + depends_on("cmake", type="build") + depends_on("boost+filesystem+iostreams+thread+program_options+system", type="build") + depends_on("boost@1.61.0:1.71.0") + depends_on("fftw-api@3") + depends_on("mpi") + depends_on("hdf5") # RMG is a hybrid MPI/threads code and performance is # highly dependent on the threading model of the blas # libraries. Openblas-openmp is known to work well # so if spack yields a non-performant build you can # try to adjust your system config to use it. - depends_on('blas') - conflicts('^atlas', - msg='The atlas threading model is incompatible with RMG') + depends_on("blas") + conflicts("^atlas", msg="The atlas threading model is incompatible with RMG") @property def build_targets(self): spec = self.spec - targets = ['rmg-cpu'] - if '+local_orbitals' in spec: - targets.append('rmg-on-cpu') + targets = ["rmg-cpu"] + if "+local_orbitals" in spec: + targets.append("rmg-on-cpu") return targets def cmake_args(self): spec = self.spec args = [] - if '+qmcpack' in spec: - args.append('-DQMCPACK=1') + if "+qmcpack" in spec: + args.append("-DQMCPACK=1") else: - args.append('-DQMCPACK=0') - if '+internal_pp' in spec: - args.append('-DUSE_INTERNAL_PSEUDOPOTENTIALS=1') + args.append("-DQMCPACK=0") + if "+internal_pp" in spec: + args.append("-DUSE_INTERNAL_PSEUDOPOTENTIALS=1") else: - args.append('-DUSE_INTERNAL_PSEUDOPOTENTIALS=0') + args.append("-DUSE_INTERNAL_PSEUDOPOTENTIALS=0") return args def install(self, spec, prefix): @@ -90,10 +92,10 @@ class Rmgdft(CMakePackage): mkdirp(prefix.share.tests.RMG) with working_dir(self.build_directory): - install('rmg-cpu', prefix.bin) - if '+local_orbitals' in spec: - install('rmg-on-cpu', prefix.bin) + install("rmg-cpu", prefix.bin) + if "+local_orbitals" in spec: + install("rmg-on-cpu", prefix.bin) # install tests with working_dir(self.build_directory): - install_tree('tests/RMG', prefix.share.tests.RMG) + install_tree("tests/RMG", prefix.share.tests.RMG) |