orca: new package starting at 4.0.1.2 (#9297)

* orca: new package starting at 4.0.1.2

* orca: fix typo

* orca: fix boilerplate

* orca: reorder deps, add openmpi runtime dependency

* orca: license update

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)