Add new package: AutoDock-GPU. (#17808)

The project currently only has a develop branch and no versioned releases so only provide a git-based "develop" version.

1 files changed, 41 insertions, 0 deletions

diff --git a/var/spack/repos/builtin/packages/autodock-gpu/package.py b/var/spack/repos/builtin/packages/autodock-gpu/package.py
new file mode 100644
index 0000000000..9766e45e07
--- /dev/null
+++ b/var/spack/repos/builtin/packages/autodock-gpu/package.py
@@ -0,0 +1,41 @@
+# 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 *
+
+
+class AutodockGpu(MakefilePackage):
+    """AutoDock-GPU: AutoDock for GPUs and other accelerators.
+    OpenCL and Cuda accelerated version of AutoDock 4.2.6. It
+    leverages its embarrasingly parallelizable LGA by processing
+    ligand-receptor poses in parallel over multiple compute units.
+    """
+
+    homepage = "https://ccsb.scripps.edu/autodock"
+    git      = "https://github.com/ccsb-scripps/AutoDock-GPU.git"
+
+    maintainers = ['RemiLacroix-IDRIS']
+
+    version('develop', branch='develop')
+
+    variant('device', default='cuda', description='Acceletor runtime',
+            values=('cuda', 'oclgpu'), multi=False)
+    variant('overlap', default=False, description='Overlap CPU and GPU operations')
+
+    depends_on('cuda')
+
+    @property
+    def build_targets(self):
+        spec = self.spec
+        return [
+            'DEVICE={0}'.format(spec.variants['device'].value.upper()),
+            'GPU_INCLUDE_PATH={0}'.format(spec['cuda'].prefix.include),
+            'GPU_LIBRARY_PATH={0}'.format(spec['cuda'].libs.directories[0]),
+            'OVERLAP={0}'.format('ON' if '+overlap' in spec else 'OFF'),
+        ]
+
+    def install(self, spec, prefix):
+        ignore_gitkeep = lambda p: p.endswith('.gitkeep')
+        install_tree('bin', prefix.bin, ignore=ignore_gitkeep)