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Merge pull request #957 from glennpj/turbomole_subprocess
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Updated turbomole package file.
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@tgamblin
tgamblin committed May 16, 2016
2 parents 4a6ec63 + fffc2d2 commit 0ffa959
Showing 1 changed file with 46 additions and 30 deletions.
76 changes: 46 additions & 30 deletions var/spack/repos/builtin/packages/turbomole/package.py
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Original file line number Diff line number Diff line change
Expand Up @@ -26,21 +26,22 @@
import os
import subprocess


class Turbomole(Package):
"""TURBOMOLE: Program Package for ab initio Electronic Structure
Calculations. NB: Requires a license to download."""
# NOTE: Turbomole requires purchase of a license to download. Go to the
# NOTE: Turbomole home page, http://www.turbomole-gmbh.com, for details.
# NOTE: Spack will search the current directory for this file. It is
# NOTE: probably best to add this file to a Spack mirror so that it can be
# NOTE: found from anywhere. For information on setting up a Spack mirror
# NOTE: see http://software.llnl.gov/spack/mirrors.html

# NOTE: Turbomole requires purchase of a license to download. Go to the
# NOTE: Turbomole home page, http://www.turbomole-gmbh.com, for details.
# NOTE: Spack will search the current directory for this file. It is
# NOTE: probably best to add this file to a Spack mirror so that it can be
# NOTE: found from anywhere. For information on setting up a Spack mirror
# NOTE: see http://software.llnl.gov/spack/mirrors.html

homepage = "http://www.turbomole-gmbh.com/"

version('7.0.2', '92b97e1e52e8dcf02a4d9ac0147c09d6',
url="file://%s/turbolinux702.tar.gz" % os.getcwd())
url="file://%s/turbolinux702.tar.gz" % os.getcwd())

variant('mpi', default=False, description='Set up MPI environment')
variant('smp', default=False, description='Set up SMP environment')
Expand All @@ -56,33 +57,31 @@ class Turbomole(Package):

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.')
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):
# For python-2.7 we could use `tm_arch = subprocess.check_output()`
# Use the following for compatibility with python 2.6
if 'TURBOMOLE' in os.getcwd():
tm_arch = subprocess.Popen(['sh', 'scripts/sysname'],
stdout=subprocess.PIPE).communicate()[0]
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()
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'):
cmd = 'sh install <<<y'
subprocess.call(cmd, shell=True)
subprocess.call('./install<<<y', shell=True)

install_tree('basen', join_path(dst, 'basen'))
install_tree('cabasen', join_path(dst, 'cabasen'))
Expand All @@ -108,13 +107,19 @@ def install(self, spec, prefix):
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))
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))
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:
Expand All @@ -131,18 +136,29 @@ 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()
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.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'))
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))
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))
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))
run_env.prepend_path('PATH',
join_path(self.prefix,
'TURBOMOLE', 'bin', tm_arch))

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