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# Copyright 2013-2021 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack import *
import os
class Siesta(Package):
"""SIESTA performs electronic structure calculations and ab initio molecular
dynamics simulations of molecules and solids."""
homepage = "https://departments.icmab.es/leem/siesta/"
version('4.0.1', sha256='bfb9e4335ae1d1639a749ce7e679e739fdead5ee5766b5356ea1d259a6b1e6d1', url='https://launchpad.net/siesta/4.0/4.0.1/+download/siesta-4.0.1.tar.gz')
version('3.2-pl-5', sha256='e438bb007608e54c650e14de7fa0b5c72562abb09cbd92dcfb5275becd929a23', url='http://departments.icmab.es/leem/siesta/CodeAccess/Code/siesta-3.2-pl-5.tgz')
patch('configure.patch', when='@:4.0')
depends_on('mpi')
depends_on('blas')
depends_on('lapack')
depends_on('scalapack')
depends_on('netcdf-c')
depends_on('netcdf-fortran')
phases = ['configure', 'build', 'install']
def flag_handler(self, name, flags):
if '%gcc@10:' in self.spec and name == 'fflags':
flags.append('-fallow-argument-mismatch')
return (flags, None, None)
def configure(self, spec, prefix):
sh = which('sh')
configure_args = ['--enable-mpi',
'--with-blas=%s' % spec['blas'].libs,
'--with-lapack=%s' % spec['lapack'].libs,
# need to include BLAS below because Intel MKL's
# BLACS depends on BLAS, otherwise the compiler
# test fails
'--with-blacs=%s' % (spec['scalapack'].libs +
spec['blas'].libs),
'--with-scalapack=%s' % spec['scalapack'].libs,
'--with-netcdf=%s' % (spec['netcdf-fortran'].libs +
spec['netcdf-c'].libs),
# need to specify MPIFC explicitly below, otherwise
# Intel's mpiifort is not found
'MPIFC=%s' % spec['mpi'].mpifc
]
if self.spec.satisfies('%gcc'):
configure_args.append('FCFLAGS=-ffree-line-length-0')
for d in ['Obj', 'Obj_trans']:
with working_dir(d, create=True):
sh('../Src/configure', *configure_args)
if spec.satisfies('@:4.0%intel'):
with open('arch.make', 'a') as f:
f.write('\natom.o: atom.F\n')
f.write('\t$(FC) -c $(FFLAGS) -O1')
f.write('$(INCFLAGS) $(FPPFLAGS) $<')
sh('../Src/obj_setup.sh')
def build(self, spec, prefix):
with working_dir('Obj'):
make(parallel=False)
with working_dir('Obj_trans'):
make('transiesta', parallel=False)
with working_dir('Util'):
sh = which('sh')
sh('build_all.sh')
def install(self, spec, prefix):
mkdir(prefix.bin)
with working_dir('Obj'):
install('siesta', prefix.bin)
with working_dir('Obj_trans'):
install('transiesta', prefix.bin)
for root, _, files in os.walk('Util'):
for fname in files:
fname = join_path(root, fname)
if os.access(fname, os.X_OK):
install(fname, prefix.bin)
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