47 lines
1.7 KiB
Python
47 lines
1.7 KiB
Python
# Copyright 2013-2019 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('4.0.1.2', sha256='cea442aa99ec0d7ffde65014932196b62343f7a6191b4bfc438bfb38c03942f7',
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expand=False)
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depends_on('zstd', type='build')
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depends_on('openmpi@2.0.0:2.1.5', type='run')
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def url_for_version(self, version):
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out = "file://{0}/orca_{1}_linux_x86-64_openmpi202.tar.zst"
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return out.format(os.getcwd(), version.underscored)
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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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