diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/dalton/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/dalton/package.py | 79 |
1 files changed, 53 insertions, 26 deletions
diff --git a/var/spack/repos/builtin/packages/dalton/package.py b/var/spack/repos/builtin/packages/dalton/package.py index e38b430274..21ae6f87e1 100644 --- a/var/spack/repos/builtin/packages/dalton/package.py +++ b/var/spack/repos/builtin/packages/dalton/package.py @@ -7,40 +7,67 @@ from spack import * class Dalton(CMakePackage): - """ - The Dalto nprogram is designed to allow convenient, - automated determination of a largenumber of molecular properties - based on an HF, HF-srDFT, DFT, MP2, CC, CI, MCSCF or MC-srDFT - reference wave function. + """Molecular electronic-structure program with extensive + functionality for calculations of molecular properties + at the HF, DFT, MCSCF, MC-srDFT, and CC levels of theory. """ homepage = "https://daltonprogram.org" - git = 'https://gitlab.com/dalton/dalton.git' + git = 'https://gitlab.com/dalton/dalton.git' + + maintainers = ['foeroyingur'] + + version('master', branch='master', submodules=True) + version('2020.0', tag='2020.0', submodules=True) + version('2018.2', tag='2018.2', submodules=True) - version('2020.0', branch='Dalton2020.0', submodules=True) + variant('build_type', default='Release', values=('Debug', 'Release'), + description='CMake build type') + variant('ilp64', default=False, description='Use 64-bit integers') + variant('mpi', default=True, description='Use MPI') + variant('gen1int', default=True, description='Build Gen1Int library') + variant('pelib', default=True, when='~ilp64', + description='Build PE library to enable polarizable embedding calculations') + variant('pde', default=True, when='@2020.0: +pelib', + description='Enable polarizable density embedding through the PE library') + variant('qfitlib', default=True, description='Build QFIT library') - depends_on('blas') - depends_on('lapack') - depends_on('mpi') + depends_on('cmake@3.1:', type='build') + depends_on('blas', type='link') + depends_on('lapack', type='link') + with when('+pde'): + depends_on('hdf5+fortran', when='+mpi', type='link') + depends_on('hdf5+fortran~mpi', when='~mpi', type='link') + depends_on('mpi', when='+mpi', type=('build', 'link', 'run')) + + patch('pelib-master.patch', when='@master+mpi+pelib%gcc@10:', + working_dir='external/pelib') + patch('pelib-2020.0.patch', when='@2020.0+mpi+pelib%gcc@10:', + working_dir='external/pelib') + patch('soppa-2018.2.patch', when='@2018.2%intel') + patch('cbiexc-2018.2.patch', when='@2018.2%intel') + + conflicts('%gcc@10:', when='@2018.2', + msg='Dalton 2018.2 cannot be built with GCC >= 10, please use an older' + ' version or a different compiler suite.') def setup_run_environment(self, env): env.prepend_path('PATH', self.spec.prefix.join('dalton')) def cmake_args(self): - spec = self.spec - - args = ['-DENABLE_BUILTIN_BLAS=OFF', - '-DENABLE_BUILTIN_LAPACK=OFF', - '-DUSE_BUILTIN_LAPACK=OFF', - '-DENABLE_STATIC_LINKING=OFF', - '-DENABLE_MPI=ON', - '-DCMAKE_C_COMPILER={0}'.format( - spec['mpi'].prefix.bin.mpicc), - '-DCMAKE_CXX_COMPILER={0}'.format( - spec['mpi'].prefix.bin.mpicxx), - '-DCMAKE_Fortran_COMPILER={0}'.format( - spec['mpi'].prefix.bin.mpif90), - '-DMPIEXEC_MAX_NUMPROCS=128' - ] - + math_libs = self.spec['lapack'].libs + self.spec['blas'].libs + if '+mpi' in self.spec: + env['CC'] = self.spec['mpi'].mpicc + env['CXX'] = self.spec['mpi'].mpicxx + env['F77'] = self.spec['mpi'].mpif77 + env['FC'] = self.spec['mpi'].mpifc + args = ['-DEXPLICIT_LIBS:STRING={0}'.format(math_libs.ld_flags), + self.define('ENABLE_AUTO_BLAS', False), + self.define('ENABLE_AUTO_LAPACK', False), + self.define_from_variant('ENABLE_MPI', variant='mpi'), + self.define_from_variant('ENABLE_64BIT_INTEGERS', variant='ilp64'), + self.define_from_variant('ENABLE_GEN1INT', variant='gen1int'), + self.define_from_variant('ENABLE_PELIB', variant='pelib'), + self.define_from_variant('ENABLE_PDE', variant='pde'), + self.define_from_variant('ENABLE_QFITLIB', variant='qfitlib')] return args |