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.

1 files changed, 124 insertions, 0 deletions

diff --git a/var/spack/repos/builtin/packages/turbomole/package.py b/var/spack/repos/builtin/packages/turbomole/package.py
new file mode 100644
index 0000000000..acc95e3b10
--- /dev/null
+++ b/var/spack/repos/builtin/packages/turbomole/package.py
@@ -0,0 +1,124 @@
+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
+
+    homepage = "http://www.turbomole-gmbh.com/"
+
+    version('7.0.2', '92b97e1e52e8dcf02a4d9ac0147c09d6',
+        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')
+
+    # 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):
+        # 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]
+            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'):
+            cmd = 'sh install <<<y'
+            subprocess.call(cmd, 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))