spack/var/spack/repos/builtin/packages/gaussian-src/package.py

# 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 glob
import os

import llnl.util.tty as tty

from spack.package import *


class GaussianSrc(Package):
    """Gaussian is a computer program for computational chemistry.

    This Spack package builds Gaussian from source.

    Needs post-install steps to make it run!
    See package installation log for details."""

    homepage = "http://www.gaussian.com/"
    manual_download = True

    maintainers("dev-zero")

    version("16-C.01", sha256="c9eb73a9df5ca8705fcf2d7ce2d5f9aceb05ae663689f54c0a581c9d4d44fffb")

    depends_on("tcsh", type="build")

    # All compilers except for pgi are in conflict:
    requires("%pgi", msg="Gaussian can only be built with the PGI compiler")

    patch("16-C.01-replace-deprecated-pgf77-with-pgfortran.patch", when="@16-C.01")
    patch("16-C.01-fix-building-c-code-with-pgcc.patch", when="@16-C.01")
    patch("16-C.01-fix-shebangs.patch", when="@16-C.01")

    @property
    def g_name(self):
        return "g{0}".format(self.version.up_to(1))

    @property
    def g_root(self):
        return self.prefix.join(self.g_name)

    def url_for_version(self, version):
        return "file://{0}/g{1}.tgz".format(os.getcwd(), version)

    def install(self, spec, prefix):
        # Spacks strips the single dir inside the tarball, but Gaussian
        # needs it -> move them back
        files = os.listdir()
        mkdirp(self.g_name)
        for f in files:
            os.rename(f, join_path(self.g_name, f))

        opts = ["all"]
        #  if spec.satisfies('+cuda'):
        #      opts += [spec.variants['cuda_family'].value]

        with working_dir(self.g_name):
            # can only build with tcsh
            tcsh = which("tcsh")
            tcsh(
                "-c",
                "source ${0}root/{0}/bsd/{0}.login ;"
                "./bsd/bld{0} {1}".format(self.g_name, " ".join(opts)),
            )

            install_tree("./bsd", self.g_root.bsd)
            install_tree("./basis", self.g_root.basis)
            install_tree("./doc", self.g_root.doc)

            for exe in glob.glob("*.exe"):
                install(exe, self.g_root)

            exes = [
                self.g_name,
                "gauopt",
                "gauoptl",
                "ghelp",
                "newzmat",
                "testrt",
                "cubegen",
                "cubman",
                "c8616",
                "ham506",
                "rwfdump",
                "freqchk",
                "freqmem",
                "formchk",
                "demofc",
                "chkchk",
                "solname",
                "gautraj",
                "copychk",
                "pluck",
                "rdmat",
                "wrmat",
                "unfchk",
                "gdrgen",
                "trajgen",
                "mm",
                "grate",
            ]
            for exe in exes:
                install(exe, self.g_root)

    @run_after("install")
    def caveats(self):
        perm_script = "spack_perms_fix.sh"
        perm_script_path = join_path(self.spec.prefix, perm_script)
        with open(perm_script_path, "w") as f:
            env = spack.tengine.make_environment(dirs=self.package_dir)
            t = env.get_template(perm_script + ".j2")
            f.write(t.render({"prefix": self.g_root}))
        chmod = which("chmod")
        chmod("0555", perm_script_path)

        tty.warn(
            """
For a working Gaussian installation, all executable files can only be accessible by
the owner and the group but not the world.

We've installed a script that will make the necessary changes;
read through it and then execute it:

    {0}

If you have to give others access, please customize the group membership of the package
files as documented here:

    https://spack.readthedocs.io/en/latest/packages_yaml.html#package-permissions""".format(
                perm_script_path
            )
        )

    def setup_build_environment(self, env):
        env.set("{0}root".format(self.g_name), self.stage.source_path)

    def setup_run_environment(self, env):
        # defaults taken from G16's g16.profile
        env.set("GAUSS_LFLAGS2", "--LindaOptions -s 10000000")
        env.set("_DSM_BARRIER", "SHM")
        env.set("PGI_TERM", "trace,abort")

        env.set("{0}root".format(self.g_name), self.prefix)

        env.prepend_path("GAUSS_EXEDIR", self.g_root)
        env.prepend_path("GAUSS_EXEDIR", self.g_root.bsd)

        env.prepend_path("PATH", self.g_root)
        env.prepend_path("PATH", self.g_root.bsd)

        env.set("GAUSS_LEXEDIR", self.g_root.join("linda-exe"))
        env.set("GAUSS_ARCHDIR", self.g_root.arch)
        env.set("GAUSS_BSDDIR", self.g_root.bsd)
        env.set("G{0}BASIS".format(self.version.up_to(1)), self.g_root.basis)

        env.prepend_path("LD_LIBRARY_PATH", self.g_root)
        env.prepend_path("LD_LIBRARY_PATH", self.g_root.bsd)