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# Copyright 2013-2019 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
import subprocess
class Turbomole(Package):
"""TURBOMOLE: Program Package for ab initio Electronic Structure
Calculations.
Note: Turbomole requires purchase of a license to download. Go to the
Turbomole home page, http://www.turbomole-gmbh.com, for details.
Spack will search the current directory for this file. It is
probably best to add this file to a Spack mirror so that it can be
found from anywhere. For information on setting up a Spack mirror
see http://spack.readthedocs.io/en/latest/mirrors.html"""
homepage = "http://www.turbomole-gmbh.com/"
version('7.0.2', '92b97e1e52e8dcf02a4d9ac0147c09d6',
url="file://%s/turbolinux702.tar.gz" % os.getcwd())
variant('mpi', default=True, description='Set up MPI environment')
variant('smp', default=False, description='Set up SMP environment')
# Turbomole's install is odd. There are three variants
# - serial
# - parallel, MPI
# - parallel, SMP
#
# Only one of these can be active at a time. MPI and SMP are set as
# variants so there could be up to 3 installs per version. Switching
# between them would be accomplished with `module swap` commands.
def do_fetch(self, mirror_only=True):
if '+mpi' in self.spec and '+smp' in self.spec:
raise InstallError('Can not have both SMP and MPI enabled in the '
'same build.')
super(Turbomole, self).do_fetch(mirror_only)
def get_tm_arch(self):
if 'TURBOMOLE' in os.getcwd():
tm_sysname = Executable('./scripts/sysname')
tm_arch = tm_sysname(output=str)
return tm_arch.rstrip('\n')
else:
return
def install(self, spec, prefix):
if spec.satisfies('@:7.0.2'):
calculate_version = 'calculate_2.4_linux64'
molecontrol_version = 'MoleControl_2.5'
tm_arch = self.get_tm_arch()
tar = which('tar')
dst = join_path(prefix, 'TURBOMOLE')
tar('-x', '-z', '-f', 'thermocalc.tar.gz')
with working_dir('thermocalc'):
subprocess.call('./install<<<y', shell=True)
install_tree('basen', join_path(dst, 'basen'))
install_tree('cabasen', join_path(dst, 'cabasen'))
install_tree(calculate_version, join_path(dst, calculate_version))
install_tree('cbasen', join_path(dst, 'cbasen'))
install_tree('DOC', join_path(dst, 'DOC'))
install_tree('jbasen', join_path(dst, 'jbasen'))
install_tree('jkbasen', join_path(dst, 'jkbasen'))
install_tree(molecontrol_version, join_path(dst, molecontrol_version))
install_tree('parameter', join_path(dst, 'parameter'))
install_tree('perlmodules', join_path(dst, 'perlmodules'))
install_tree('scripts', join_path(dst, 'scripts'))
install_tree('smprun_scripts', join_path(dst, 'smprun_scripts'))
install_tree('structures', join_path(dst, 'structures'))
install_tree('thermocalc', join_path(dst, 'thermocalc'))
install_tree('TURBOTEST', join_path(dst, 'TURBOTEST'))
install_tree('xbasen', join_path(dst, 'xbasen'))
install('Config_turbo_env', dst)
install('Config_turbo_env.tcsh', dst)
install('README', dst)
install('README_LICENSES', dst)
install('TURBOMOLE_702_LinuxPC', dst)
if '+mpi' in spec:
install_tree('bin/%s_mpi' % tm_arch,
join_path(dst, 'bin', '%s_mpi' % tm_arch))
install_tree('libso/%s_mpi' % tm_arch,
join_path(dst, 'libso', '%s_mpi' % tm_arch))
install_tree('mpirun_scripts/%s_mpi' % tm_arch,
join_path(dst, 'mpirun_scripts', '%s_mpi' % tm_arch))
elif '+smp' in spec:
install_tree('bin/%s_smp' % tm_arch,
join_path(dst, 'bin', '%s_smp' % tm_arch))
install_tree('libso/%s_smp' % tm_arch,
join_path(dst, 'libso', '%s_smp' % tm_arch))
install_tree('mpirun_scripts/%s_smp' % tm_arch,
join_path(dst, 'mpirun_scripts', '%s_smp' % tm_arch))
else:
install_tree('bin/%s' % tm_arch, join_path(dst, 'bin', tm_arch))
if '+mpi' in spec or '+smp' in spec:
install('mpirun_scripts/ccsdf12', join_path(dst, 'mpirun_scripts'))
install('mpirun_scripts/dscf', join_path(dst, 'mpirun_scripts'))
install('mpirun_scripts/grad', join_path(dst, 'mpirun_scripts'))
install('mpirun_scripts/mpgrad', join_path(dst, 'mpirun_scripts'))
install('mpirun_scripts/pnoccsd', join_path(dst, 'mpirun_scripts'))
install('mpirun_scripts/rdgrad', join_path(dst, 'mpirun_scripts'))
install('mpirun_scripts/ricc2', join_path(dst, 'mpirun_scripts'))
install('mpirun_scripts/ridft', join_path(dst, 'mpirun_scripts'))
def setup_environment(self, spack_env, run_env):
if self.spec.satisfies('@:7.0.2'):
molecontrol_version = 'MoleControl_2.5'
tm_arch = self.get_tm_arch()
run_env.set('TURBODIR', join_path(self.prefix, 'TURBOMOLE'))
run_env.set('MOLE_CONTROL',
join_path(self.prefix, 'TURBOMOLE', molecontrol_version))
run_env.prepend_path('PATH',
join_path(self.prefix, 'TURBOMOLE', 'thermocalc'))
run_env.prepend_path('PATH',
join_path(self.prefix, 'TURBOMOLE', 'scripts'))
if '+mpi' in self.spec:
run_env.set('PARA_ARCH', 'MPI')
run_env.prepend_path('PATH',
join_path(self.prefix,
'TURBOMOLE', 'bin', '%s_mpi'
% tm_arch))
elif '+smp' in self.spec:
run_env.set('PARA_ARCH', 'SMP')
run_env.prepend_path('PATH',
join_path(self.prefix,
'TURBOMOLE', 'bin', '%s_smp'
% tm_arch))
else:
run_env.prepend_path('PATH',
join_path(self.prefix,
'TURBOMOLE', 'bin', tm_arch))
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