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# Copyright 2013-2024 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)
import os
import subprocess
from spack.package import *
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 https://spack.readthedocs.io/en/latest/mirrors.html"""
homepage = "http://www.turbomole-gmbh.com/"
manual_download = True
version(
"7.0.2",
md5="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().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):
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_run_environment(self, env):
molecontrol_version = "MoleControl_2.5"
tm_arch = self.get_tm_arch()
env.set("TURBODIR", self.prefix.TURBOMOLE)
env.set("MOLE_CONTROL", join_path(self.prefix, "TURBOMOLE", molecontrol_version))
env.prepend_path("PATH", self.prefix.TURBOMOLE.thermocalc)
env.prepend_path("PATH", self.prefix.TURBOMOLE.scripts)
if "+mpi" in self.spec:
env.set("PARA_ARCH", "MPI")
env.prepend_path(
"PATH", join_path(self.prefix, "TURBOMOLE", "bin", "%s_mpi" % tm_arch)
)
elif "+smp" in self.spec:
env.set("PARA_ARCH", "SMP")
env.prepend_path(
"PATH", join_path(self.prefix, "TURBOMOLE", "bin", "%s_smp" % tm_arch)
)
else:
env.prepend_path("PATH", join_path(self.prefix, "TURBOMOLE", "bin", tm_arch))
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