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Updated turbomole package file.

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This PR updates the turbomole package file but does not introduce any
new funtionality. The updtes are:
- use spack interface for subprocess.PIPE and subprocess.Popen
- clean up based on flake8
- remove some extra whitespace
This commit is contained in:
Glenn Johnson 2016-05-14 19:33:45 -05:00
parent 4a6ec6377d
commit fffc2d2765
1 changed files with 46 additions and 30 deletions
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54
var/spack/repos/builtin/packages/turbomole/package.py
View file

@ -26,6 +26,7 @@
import os import os
import subprocess import subprocess
class Turbomole(Package): class Turbomole(Package):
"""TURBOMOLE: Program Package for ab initio Electronic Structure """TURBOMOLE: Program Package for ab initio Electronic Structure
Calculations. NB: Requires a license to download.""" Calculations. NB: Requires a license to download."""
@ -56,15 +57,14 @@ class Turbomole(Package):
def do_fetch(self, mirror_only=True): def do_fetch(self, mirror_only=True):
if '+mpi' in self.spec and '+smp' in self.spec: 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) super(Turbomole, self).do_fetch(mirror_only)
def get_tm_arch(self): 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(): if 'TURBOMOLE' in os.getcwd():
tm_arch = subprocess.Popen(['sh', 'scripts/sysname'], tm_sysname = Executable('./scripts/sysname')
stdout=subprocess.PIPE).communicate()[0] tm_arch = tm_sysname(output=str)
return tm_arch.rstrip('\n') return tm_arch.rstrip('\n')
else: else:
return return
@ -81,8 +81,7 @@ def install(self, spec, prefix):
tar('-x', '-z', '-f', 'thermocalc.tar.gz') tar('-x', '-z', '-f', 'thermocalc.tar.gz')
with working_dir('thermocalc'): with working_dir('thermocalc'):
cmd = 'sh install <<<y' subprocess.call('./install<<<y', shell=True)
subprocess.call(cmd, shell=True)
install_tree('basen', join_path(dst, 'basen')) install_tree('basen', join_path(dst, 'basen'))
install_tree('cabasen', join_path(dst, 'cabasen')) install_tree('cabasen', join_path(dst, 'cabasen'))
@ -108,13 +107,19 @@ def install(self, spec, prefix):
install('TURBOMOLE_702_LinuxPC', dst) install('TURBOMOLE_702_LinuxPC', dst)
if '+mpi' in spec: if '+mpi' in spec:
install_tree('bin/%s_mpi' % tm_arch, join_path(dst, 'bin', '%s_mpi' % tm_arch)) install_tree('bin/%s_mpi' % tm_arch,
install_tree('libso/%s_mpi' % tm_arch, join_path(dst, 'libso', '%s_mpi' % tm_arch)) join_path(dst, 'bin', '%s_mpi' % tm_arch))
install_tree('mpirun_scripts/%s_mpi' % tm_arch, join_path(dst, 'mpirun_scripts', '%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: elif '+smp' in spec:
install_tree('bin/%s_smp' % tm_arch, join_path(dst, 'bin', '%s_smp' % tm_arch)) install_tree('bin/%s_smp' % tm_arch,
install_tree('libso/%s_smp' % tm_arch, join_path(dst, 'libso', '%s_smp' % tm_arch)) join_path(dst, 'bin', '%s_smp' % tm_arch))
install_tree('mpirun_scripts/%s_smp' % tm_arch, join_path(dst, 'mpirun_scripts', '%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: else:
install_tree('bin/%s' % tm_arch, join_path(dst, 'bin', tm_arch)) install_tree('bin/%s' % tm_arch, join_path(dst, 'bin', tm_arch))
if '+mpi' in spec or '+smp' in spec: if '+mpi' in spec or '+smp' in spec:
@ -134,15 +139,26 @@ def setup_environment(self, spack_env, run_env):
tm_arch = self.get_tm_arch() tm_arch = self.get_tm_arch()
run_env.set('TURBODIR', join_path(self.prefix, 'TURBOMOLE')) 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',
run_env.prepend_path('PATH', join_path(self.prefix, 'TURBOMOLE', 'scripts')) join_path(self.prefix, 'TURBOMOLE', 'thermocalc'))
run_env.prepend_path('PATH',
join_path(self.prefix, 'TURBOMOLE', 'scripts'))
if '+mpi' in self.spec: if '+mpi' in self.spec:
run_env.set('PARA_ARCH', 'MPI') 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: elif '+smp' in self.spec:
run_env.set('PARA_ARCH', 'SMP') 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: 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))