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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
from spack.package import *
class Orca(Package):
"""An ab initio, DFT and semiempirical SCF-MO package
Note: Orca is licensed software. You will need to create an account
on the Orca homepage and download Orca yourself. Spack will search
your current directory for the download file. Alternatively, add this
file to a mirror so that Spack can find it. For instructions on how to
set up a mirror, see https://spack.readthedocs.io/en/latest/mirrors.html"""
homepage = "https://cec.mpg.de"
url = "file://{0}/orca_4_0_1_2_linux_x86-64_openmpi202.tar.zst".format(os.getcwd())
maintainers("snehring")
manual_download = True
license("LGPL-2.1-or-later")
version(
"5.0.3-f.1",
sha256="dea377459d61ef7d7e822e366420197ee2a4864991dfcdc4ea1a683f9be26c7f",
url="file://{0}/orca-5.0.3-f.1_linux_x86-64_shared_openmpi41.tar.xz".format(os.getcwd()),
)
version(
"5.0.3",
sha256="b8b9076d1711150a6d6cb3eb30b18e2782fa847c5a86d8404b9339faef105043",
url="file://{0}/orca_5_0_3_linux_x86-64_shared_openmpi411.tar.xz".format(os.getcwd()),
)
version(
"4.2.1",
sha256="9bbb3bfdca8220b417ee898b27b2885508d8c82799adfa63dde9e72eab49a6b2",
expand=False,
)
version(
"4.2.0",
sha256="55a5ca5aaad03396ac5ada2f14b61ffa735fdc2d98355e272465e07a6749d399",
expand=False,
)
version(
"4.0.1.2",
sha256="cea442aa99ec0d7ffde65014932196b62343f7a6191b4bfc438bfb38c03942f7",
expand=False,
)
depends_on("zstd", when="@:4.2.1", type="build")
depends_on("libevent", type="run")
depends_on("libpciaccess", type="run")
# Map Orca version with the required OpenMPI version
openmpi_versions = {
"4.0.1.2": "2.0.2",
"4.2.0": "3.1.4",
"4.2.1": "3.1.4",
"5.0.3": "4.1.2",
"5.0.3-f.1": "4.1.2",
}
for orca_version, openmpi_version in openmpi_versions.items():
depends_on(
"openmpi@{0}".format(openmpi_version), type="run", when="@{0}".format(orca_version)
)
def url_for_version(self, version):
out = "file://{0}/orca_{1}_linux_x86-64_openmpi{2}.tar.zst"
return out.format(os.getcwd(), version.underscored, self.openmpi_versions[version.string])
def install(self, spec, prefix):
mkdirp(prefix.bin)
if self.spec.satisfies("@:4.2.1"):
vername = os.path.basename(self.stage.archive_file).split(".")[0]
zstd = which("zstd")
zstd("-d", self.stage.archive_file, "-o", vername + ".tar")
tar = which("tar")
tar("-xvf", vername + ".tar")
# there are READMEs in there but they don't hurt anyone
install_tree(vername, prefix.bin)
if self.spec.satisfies("@5.0.3-f.1"):
install_tree("bin", prefix.bin)
install_tree("lib", prefix.lib)
else:
install_tree(".", prefix.bin)
# Check "mpirun" usability when building against OpenMPI
# with Slurm scheduler and add a "mpirun" wrapper that
# calls "srun" if need be
if "^openmpi ~legacylaunchers schedulers=slurm" in self.spec:
mpirun_srun = join_path(os.path.dirname(__file__), "mpirun_srun.sh")
install(mpirun_srun, prefix.bin.mpirun)
def setup_run_environment(self, env):
# In 5.0.3-f.1 an RPATH is set to $ORGIN/../lib
if not self.spec.satisfies("@5.0.3-f.1"):
env.prepend_path("LD_LIBRARY_PATH", self.prefix.bin)
env.prepend_path("LD_LIBRARY_PATH", self.spec["libevent"].prefix.lib)
env.prepend_path("LD_LIBRARY_PATH", self.spec["libpciaccess"].prefix.lib)
env.prepend_path("LD_LIBRARY_PATH", self.spec["openmpi"].prefix.lib)
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