eea786f4e8
- remove the old LGPL license headers from all files in Spack - add SPDX headers to all files - core and most packages are (Apache-2.0 OR MIT) - a very small number of remaining packages are LGPL-2.1-only
78 lines
3.1 KiB
Python
78 lines
3.1 KiB
Python
# Copyright 2013-2018 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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from spack import *
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import os
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class Siesta(Package):
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"""SIESTA performs electronic structure calculations and ab initio molecular
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dynamics simulations of molecules and solids."""
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homepage = "https://departments.icmab.es/leem/siesta/"
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version('4.0.1', '5cb60ce068f2f6e84fa9184ffca94c08', url='https://launchpad.net/siesta/4.0/4.0.1/+download/siesta-4.0.1.tar.gz')
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version('3.2-pl-5', '27a300c65eb2a25d107d910d26aaf81a', url='http://departments.icmab.es/leem/siesta/CodeAccess/Code/siesta-3.2-pl-5.tgz')
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patch('configure.patch', when='@:4.0')
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depends_on('mpi')
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depends_on('blas')
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depends_on('lapack')
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depends_on('scalapack')
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depends_on('netcdf')
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depends_on('netcdf-fortran')
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phases = ['configure', 'build', 'install']
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def configure(self, spec, prefix):
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sh = which('sh')
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configure_args = ['--enable-mpi',
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'--with-blas=%s' % spec['blas'].libs,
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'--with-lapack=%s' % spec['lapack'].libs,
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# need to include BLAS below because Intel MKL's
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# BLACS depends on BLAS, otherwise the compiler
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# test fails
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'--with-blacs=%s' % (spec['scalapack'].libs +
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spec['blas'].libs),
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'--with-scalapack=%s' % spec['scalapack'].libs,
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'--with-netcdf=%s' % (spec['netcdf-fortran'].libs +
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spec['netcdf'].libs),
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# need to specify MPIFC explicitly below, otherwise
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# Intel's mpiifort is not found
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'MPIFC=%s' % spec['mpi'].mpifc
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]
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for d in ['Obj', 'Obj_trans']:
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with working_dir(d, create=True):
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sh('../Src/configure', *configure_args)
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if spec.satisfies('@:4.0%intel'):
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with open('arch.make', 'a') as f:
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f.write('\natom.o: atom.F\n')
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f.write('\t$(FC) -c $(FFLAGS) -O1')
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f.write('$(INCFLAGS) $(FPPFLAGS) $<')
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sh('../Src/obj_setup.sh')
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def build(self, spec, prefix):
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with working_dir('Obj'):
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make(parallel=False)
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with working_dir('Obj_trans'):
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make('transiesta', parallel=False)
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with working_dir('Util'):
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sh = which('sh')
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sh('build_all.sh')
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def install(self, spec, prefix):
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mkdir(prefix.bin)
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with working_dir('Obj'):
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install('siesta', prefix.bin)
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with working_dir('Obj_trans'):
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install('transiesta', prefix.bin)
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for root, _, files in os.walk('Util'):
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for fname in files:
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fname = join_path(root, fname)
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if os.access(fname, os.X_OK):
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install(fname, prefix.bin)
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