114317464b
* Orca: Add new versions. * Orca: Support OpenMPI without the legacy wrappers. By default, Spack builds OpenMPI without the legacy wrappers when using the Slurm scheduler. This breaks Orca since its binaries are hardcoded to call "mpirun". To workaround this issue, add a "mpirun" wrapper which calls "srun" when required.
69 lines
2.7 KiB
Python
69 lines
2.7 KiB
Python
# Copyright 2013-2020 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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from spack import *
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import os
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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 http://spack.readthedocs.io/en/latest/mirrors.html"""
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homepage = "https://cec.mpg.de"
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url = "file://{0}/orca_4_0_1_2_linux_x86-64_openmpi202.tar.zst".format(os.getcwd())
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version('4.2.1', sha256='9bbb3bfdca8220b417ee898b27b2885508d8c82799adfa63dde9e72eab49a6b2',
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expand=False)
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version('4.2.0', sha256='55a5ca5aaad03396ac5ada2f14b61ffa735fdc2d98355e272465e07a6749d399',
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expand=False)
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version('4.0.1.2', sha256='cea442aa99ec0d7ffde65014932196b62343f7a6191b4bfc438bfb38c03942f7',
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expand=False)
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depends_on('zstd', type='build')
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# Map Orca version with the required OpenMPI version
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openmpi_versions = {
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'4.0.1.2': '2.0.2',
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'4.2.0': '3.1.4',
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'4.2.1': '3.1.4'
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}
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for orca_version, openmpi_version in openmpi_versions.items():
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depends_on('openmpi@{0}'.format(openmpi_version), type='run',
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when='@{0}'.format(orca_version))
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def url_for_version(self, version):
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out = "file://{0}/orca_{1}_linux_x86-64_openmpi{2}.tar.zst"
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return out.format(os.getcwd(), version.underscored,
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self.openmpi_versions[version.string])
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def install(self, spec, prefix):
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# we have to extract the archive ourself
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# fortunately it's just full of a bunch of binaries
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vername = os.path.basename(self.stage.archive_file).split('.')[0]
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zstd = which('zstd')
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zstd('-d', self.stage.archive_file, '-o', vername + '.tar')
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tar = which('tar')
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tar('-xvf', vername + '.tar')
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# there are READMEs in there but they don't hurt anyone
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mkdirp(prefix.bin)
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install_tree(vername, 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__),
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"mpirun_srun.sh")
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install(mpirun_srun, prefix.bin.mpirun)
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