diff options
| -rw-r--r-- | var/spack/repos/builtin/packages/turbomole/package.py | 76 |
1 files changed, 46 insertions, 30 deletions
diff --git a/var/spack/repos/builtin/packages/turbomole/package.py b/var/spack/repos/builtin/packages/turbomole/package.py index 3362113d13..6ccce23f97 100644 --- a/var/spack/repos/builtin/packages/turbomole/package.py +++ b/var/spack/repos/builtin/packages/turbomole/package.py @@ -26,21 +26,22 @@ from spack import * 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') @@ -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')) @@ -108,13 +107,19 @@ class Turbomole(Package): 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: @@ -131,18 +136,29 @@ class Turbomole(Package): 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)) |