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Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/orca/package.py | 46 |
1 files changed, 46 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/orca/package.py b/var/spack/repos/builtin/packages/orca/package.py new file mode 100644 index 0000000000..c137589e42 --- /dev/null +++ b/var/spack/repos/builtin/packages/orca/package.py @@ -0,0 +1,46 @@ +# Copyright 2013-2018 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) + +from spack import * +import os + + +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 http://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()) + + version('4.0.1.2', sha256='cea442aa99ec0d7ffde65014932196b62343f7a6191b4bfc438bfb38c03942f7', + expand=False) + + depends_on('zstd', type='build') + depends_on('openmpi@2.0.0:2.1.5', type='run') + + def url_for_version(self, version): + out = "file://{0}/orca_{1}_linux_x86-64_openmpi202.tar.zst" + return out.format(os.getcwd(), version.underscored) + + def install(self, spec, prefix): + # we have to extract the archive ourself + # fortunately it's just full of a bunch of binaries + + 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 + mkdirp(prefix.bin) + install_tree(vername, prefix.bin) |