# Copyright 2013-2022 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 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', '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(Turbomole, self).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))
