dc3c96dd2f
The avx2 version can be downloaded from the ORCA [forum](https://orcaforum.kofo.mpg.de/app.php/dlext/?view=detail&df_id=214#). The version is named `avx2-6.0.0` (as opposed to the more natural-looking `6.0.0-avx2`) to avoid the avx2 version shadowing the non-avx2 one. Definitely open for better suggestion.
80 lines
3.3 KiB
Python
80 lines
3.3 KiB
Python
# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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import os
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from spack.package import *
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class Orca(Package):
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"""An ab initio, DFT and semiempirical SCF-MO package
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Note: Orca is licensed software. You will need to create an account
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on the Orca homepage and download Orca yourself. Spack will search
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your current directory for the download file. Alternatively, add this
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file to a mirror so that Spack can find it. For instructions on how to
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set up a mirror, see https://spack.readthedocs.io/en/latest/mirrors.html"""
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homepage = "https://cec.mpg.de"
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maintainers("snehring")
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manual_download = True
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license("LGPL-2.1-or-later")
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version(
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"avx2-6.0.0", sha256="02c21294efe7b1b721e26cb90f98ee15ad682d02807201b7d217dfe67905a2fd"
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)
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version("6.0.0", sha256="219bd1deb6d64a63cb72471926cb81665cbbcdec19f9c9549761be67d49a29c6")
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version("5.0.4", sha256="c4ea5aea60da7bcb18a6b7042609206fbeb2a765c6fa958c5689d450b588b036")
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version("5.0.3", sha256="b8b9076d1711150a6d6cb3eb30b18e2782fa847c5a86d8404b9339faef105043")
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version("4.2.1", sha256="a84b6d2706f0ddb2f3750951864502a5c49d081836b00164448b1d81c577f51a")
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version("4.2.0", sha256="01096466e41a5232e5a18af7400e48c02a6e489f0d5d668a90cdd2746e8e22e2")
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depends_on("libevent", type="run")
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depends_on("libpciaccess", type="run")
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# Map Orca version with the required OpenMPI version
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# OpenMPI@4.1.1 has issues in pmix environments, hence 4.1.2 here
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openmpi_versions = {
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"4.2.0": "3.1.4",
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"4.2.1": "3.1.4",
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"5.0.3": "4.1.2",
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"5.0.4": "4.1.2",
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"6.0.0": "4.1.6",
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"avx2-6.0.0": "4.1.6",
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}
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for orca_version, openmpi_version in openmpi_versions.items():
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depends_on(
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"openmpi@{0}".format(openmpi_version), type="run", when="@{0}".format(orca_version)
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)
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def url_for_version(self, version):
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openmpi_version = self.openmpi_versions[version.string].replace(".", "")
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if openmpi_version == "412":
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openmpi_version = "411"
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ver_parts = version.string.split("-")
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ver_underscored = ver_parts[-1].replace(".", "_")
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features = ver_parts[:-1] + ["shared"]
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feature_text = "_".join(features)
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return f"file://{os.getcwd()}/orca_{ver_underscored}_linux_x86-64_{feature_text}_openmpi{openmpi_version}.tar.xz"
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def install(self, spec, prefix):
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mkdirp(prefix.bin)
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install_tree(".", prefix.bin)
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# Check "mpirun" usability when building against OpenMPI
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# with Slurm scheduler and add a "mpirun" wrapper that
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# calls "srun" if need be
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if "^openmpi ~legacylaunchers schedulers=slurm" in self.spec:
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mpirun_srun = join_path(os.path.dirname(__file__), "mpirun_srun.sh")
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install(mpirun_srun, prefix.bin.mpirun)
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def setup_run_environment(self, env):
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env.prepend_path("LD_LIBRARY_PATH", self.prefix.bin)
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env.prepend_path("LD_LIBRARY_PATH", self.spec["libevent"].prefix.lib)
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env.prepend_path("LD_LIBRARY_PATH", self.spec["libpciaccess"].prefix.lib)
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env.prepend_path("LD_LIBRARY_PATH", self.spec["openmpi"].prefix.lib)
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