Add the turbomole package. (#826)
* Add the turbomole package. This package has three modes of operation that need to be selected independently. This is handled with spack vaiants. Turbomole has a builtin MPI implementation so it does not need to depend on an mpi provider when using the +mpi variant. * Whitespace cleanup.
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Glenn Johnson
Todd Gamblin
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1 changed files with 124 additions and 0 deletions
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var/spack/repos/builtin/packages/turbomole/package.py
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var/spack/repos/builtin/packages/turbomole/package.py
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from spack import *
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import os
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import subprocess
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class Turbomole(Package):
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"""TURBOMOLE: Program Package for ab initio Electronic Structure
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Calculations. NB: Requires a license to download."""
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# NOTE: Turbomole requires purchase of a license to download. Go to the
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# NOTE: Turbomole home page, http://www.turbomole-gmbh.com, for details.
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# NOTE: Spack will search the current directory for this file. It is
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# NOTE: probably best to add this file to a Spack mirror so that it can be
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# NOTE: found from anywhere. For information on setting up a Spack mirror
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# NOTE: see http://software.llnl.gov/spack/mirrors.html
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homepage = "http://www.turbomole-gmbh.com/"
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version('7.0.2', '92b97e1e52e8dcf02a4d9ac0147c09d6',
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url="file://%s/turbolinux702.tar.gz" % os.getcwd())
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variant('mpi', default=False, description='Set up MPI environment')
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variant('smp', default=False, description='Set up SMP environment')
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# Turbomole's install is odd. There are three variants
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# - serial
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# - parallel, MPI
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# - parallel, SMP
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#
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# Only one of these can be active at a time. MPI and SMP are set as
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# variants so there could be up to 3 installs per version. Switching
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# between them would be accomplished with `module swap` commands.
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def do_fetch(self, mirror_only=True):
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if '+mpi' in self.spec and '+smp' in self.spec:
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raise InstallError('Can not have both SMP and MPI enabled in the same build.')
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super(Turbomole, self).do_fetch(mirror_only)
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def get_tm_arch(self):
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# For python-2.7 we could use `tm_arch = subprocess.check_output()`
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# Use the following for compatibility with python 2.6
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if 'TURBOMOLE' in os.getcwd():
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tm_arch = subprocess.Popen(['sh', 'scripts/sysname'],
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stdout=subprocess.PIPE).communicate()[0]
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return tm_arch.rstrip('\n')
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else:
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return
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def install(self, spec, prefix):
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if spec.satisfies('@:7.0.2'):
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calculate_version = 'calculate_2.4_linux64'
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molecontrol_version = 'MoleControl_2.5'
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tm_arch=self.get_tm_arch()
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tar = which('tar')
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dst = join_path(prefix, 'TURBOMOLE')
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tar('-x', '-z', '-f', 'thermocalc.tar.gz')
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with working_dir('thermocalc'):
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cmd = 'sh install <<<y'
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subprocess.call(cmd, shell=True)
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install_tree('basen', join_path(dst, 'basen'))
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install_tree('cabasen', join_path(dst, 'cabasen'))
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install_tree(calculate_version, join_path(dst, calculate_version))
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install_tree('cbasen', join_path(dst, 'cbasen'))
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install_tree('DOC', join_path(dst, 'DOC'))
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install_tree('jbasen', join_path(dst, 'jbasen'))
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install_tree('jkbasen', join_path(dst, 'jkbasen'))
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install_tree(molecontrol_version, join_path(dst, molecontrol_version))
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install_tree('parameter', join_path(dst, 'parameter'))
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install_tree('perlmodules', join_path(dst, 'perlmodules'))
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install_tree('scripts', join_path(dst, 'scripts'))
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install_tree('smprun_scripts', join_path(dst, 'smprun_scripts'))
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install_tree('structures', join_path(dst, 'structures'))
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install_tree('thermocalc', join_path(dst, 'thermocalc'))
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install_tree('TURBOTEST', join_path(dst, 'TURBOTEST'))
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install_tree('xbasen', join_path(dst, 'xbasen'))
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install('Config_turbo_env', dst)
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install('Config_turbo_env.tcsh', dst)
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install('README', dst)
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install('README_LICENSES', dst)
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install('TURBOMOLE_702_LinuxPC', dst)
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if '+mpi' in spec:
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install_tree('bin/%s_mpi' % tm_arch, join_path(dst, 'bin', '%s_mpi' % tm_arch))
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install_tree('libso/%s_mpi' % tm_arch, join_path(dst, 'libso', '%s_mpi' % tm_arch))
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install_tree('mpirun_scripts/%s_mpi' % tm_arch, join_path(dst, 'mpirun_scripts', '%s_mpi' % tm_arch))
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elif '+smp' in spec:
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install_tree('bin/%s_smp' % tm_arch, join_path(dst, 'bin', '%s_smp' % tm_arch))
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install_tree('libso/%s_smp' % tm_arch, join_path(dst, 'libso', '%s_smp' % tm_arch))
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install_tree('mpirun_scripts/%s_smp' % tm_arch, join_path(dst, 'mpirun_scripts', '%s_smp' % tm_arch))
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else:
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install_tree('bin/%s' % tm_arch, join_path(dst, 'bin', tm_arch))
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if '+mpi' in spec or '+smp' in spec:
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install('mpirun_scripts/ccsdf12', join_path(dst, 'mpirun_scripts'))
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install('mpirun_scripts/dscf', join_path(dst, 'mpirun_scripts'))
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install('mpirun_scripts/grad', join_path(dst, 'mpirun_scripts'))
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install('mpirun_scripts/mpgrad', join_path(dst, 'mpirun_scripts'))
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install('mpirun_scripts/pnoccsd', join_path(dst, 'mpirun_scripts'))
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install('mpirun_scripts/rdgrad', join_path(dst, 'mpirun_scripts'))
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install('mpirun_scripts/ricc2', join_path(dst, 'mpirun_scripts'))
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install('mpirun_scripts/ridft', join_path(dst, 'mpirun_scripts'))
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def setup_environment(self, spack_env, run_env):
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if self.spec.satisfies('@:7.0.2'):
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molecontrol_version = 'MoleControl_2.5'
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tm_arch=self.get_tm_arch()
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run_env.set('TURBODIR', join_path(self.prefix, 'TURBOMOLE'))
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run_env.set('MOLE_CONTROL', join_path(self.prefix, 'TURBOMOLE', molecontrol_version))
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run_env.prepend_path('PATH', join_path(self.prefix, 'TURBOMOLE', 'thermocalc'))
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run_env.prepend_path('PATH', join_path(self.prefix, 'TURBOMOLE', 'scripts'))
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if '+mpi' in self.spec:
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run_env.set('PARA_ARCH', 'MPI')
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run_env.prepend_path('PATH', join_path(self.prefix, 'TURBOMOLE', 'bin', '%s_mpi' % tm_arch))
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elif '+smp' in self.spec:
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run_env.set('PARA_ARCH', 'SMP')
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run_env.prepend_path('PATH', join_path(self.prefix, 'TURBOMOLE', 'bin', '%s_smp' % tm_arch))
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else:
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run_env.prepend_path('PATH', join_path(self.prefix, 'TURBOMOLE', 'bin', tm_arch))
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