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orca: added new versions (#38822)

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Sebastian Ehlert 2024-02-12 10:20:36 +01:00 committed by GitHub
parent 0aa91b99ed
commit e8bf6ab352
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2 changed files with 64 additions and 21 deletions
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59
var/spack/repos/builtin/packages/orca-faccts/package.py Normal file
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@ -0,0 +1,59 @@
# Copyright 2013-2023 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 OrcaFaccts(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://faccts.de"
url = "file://{0}/orca-5.0.4-f.1_linux_x86-64_openmpi41.tar.xz".format(os.getcwd())
manual_download = True
version(
"5.0.4.1",
sha256="256b446fca33ce637a87ee6f22951ae1bc167fbc6ee5cef033bbe0979279dbad",
url="file://{0}/orca-5.0.4-f.1_linux_x86-64_openmpi41.tar.xz".format(os.getcwd()),
)
version(
"5.0.3.4",
sha256="c53feb9d0f2ae998a79d7cfe91726598e38304bd86e80c772dfda011125d5b99",
url="file://{0}/orca-5.0.3-f.4_linux_x86-64_openmpi41.tar.xz".format(os.getcwd()),
)
version(
"5.0.3.1",
sha256="dea377459d61ef7d7e822e366420197ee2a4864991dfcdc4ea1a683f9be26c7f",
url="file://{0}/orca-5.0.3-f.1_linux_x86-64_openmpi41.tar.xz".format(os.getcwd()),
)
depends_on("libevent", type="run")
depends_on("libpciaccess", type="run")
# Map Orca version with the required OpenMPI version
openmpi_versions = {"5.0.3.1:5.0.4.1": "4.1.0:4.1.5"}
for orca_version, openmpi_version in openmpi_versions.items():
depends_on(
"openmpi@{0}".format(openmpi_version), type="run", when="@{0}".format(orca_version)
)
def install(self, spec, prefix):
mkdirp(prefix.bin)
install_tree("bin", prefix.bin)
install_tree("lib", prefix.lib)
def setup_run_environment(self, env):
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)

26
var/spack/repos/builtin/packages/orca/package.py
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@ -24,11 +24,6 @@ class Orca(Package):
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",
@ -55,13 +50,7 @@ class Orca(Package):
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",
}
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"}
for orca_version, openmpi_version in openmpi_versions.items():
depends_on(
"openmpi@{0}".format(openmpi_version), type="run", when="@{0}".format(orca_version)
@ -85,9 +74,6 @@ def install(self, spec, prefix):
# 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)
@ -99,9 +85,7 @@ def install(self, spec, prefix):
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)
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)