From 404ff9eb326566b98d836af92acf4e91ac419392 Mon Sep 17 00:00:00 2001
From: Justin S <3630356+codeandkey@users.noreply.github.com>
Date: Tue, 23 Jun 2020 03:34:47 -0500
Subject: dock: new package at 6.9 (#17138)
---
var/spack/repos/builtin/packages/dock/package.py | 59 ++++++++++++++++++++++++
1 file changed, 59 insertions(+)
create mode 100644 var/spack/repos/builtin/packages/dock/package.py
diff --git a/var/spack/repos/builtin/packages/dock/package.py b/var/spack/repos/builtin/packages/dock/package.py
new file mode 100644
index 0000000000..2493be97f1
--- /dev/null
+++ b/var/spack/repos/builtin/packages/dock/package.py
@@ -0,0 +1,59 @@
+# Copyright 2013-2020 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 Dock(Package):
+ """DOCK is a molecular docking program used in drug discovery.
+
+ This program, given a protein binding site and a small molecule, tries
+ to predict the correct binding mode of the small molecule in the binding
+ site, and the associated binding energy."""
+
+ homepage = "http://dock.compbio.ucsf.edu/DOCK_6/index.htm"
+ url = "file://{0}/dock.6.9_source.tar.gz".format(os.getcwd())
+
+ version('6.9', sha256='c2caef9b4bb47bb0cb437f6dc21f4c605fd3d0d9cc817fa13748c050dc87a5a8')
+
+ variant('mpi', default=True, description='Enable mpi')
+
+ depends_on('bison', type='build')
+ depends_on('mpi', when='+mpi')
+
+ def setup_build_environment(self, env):
+ if '+mpi' in self.spec:
+ env.set('MPICH_HOME', self.spec['mpi'].prefix)
+
+ def install(self, spec, prefix):
+ compiler_targets = {
+ 'gcc': 'gnu',
+ 'intel': 'intel',
+ 'pgi': 'pgi',
+ 'sgi': 'sgi',
+ }
+
+ if self.compiler.name not in compiler_targets:
+ template = 'Unsupported compiler {0}! Supported compilers: {1}'
+ err = template.format(self.compiler.name,
+ ', '.join(list(compiler_targets.keys())))
+
+ raise InstallError(err)
+
+ if self.compiler.name == 'pgi' and '+mpi' in spec:
+ raise InstallError('Parallel output is not supported with pgi.')
+
+ with working_dir('install'):
+ sh_args = ['./configure', compiler_targets[self.compiler.name]]
+
+ if '+mpi' in spec:
+ sh_args.append('parallel')
+
+ which('sh')(*sh_args)
+ which('make')('YACC=bison -o y.tab.c')
+
+ mkdirp(prefix.bin)
+ install_tree('bin', prefix.bin)
--
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