modified: c/CP2K/CP2K-5.1-intel-2017a.eb

modified:   c/CP2K/CP2K-5.1.eb
	modified:   h/horovod/horovod-0.11.3-Py-3.6.eb
	new file:   m/MotionCor2/MotionCor2-1.0.5-CUDA-8.0.44.eb
	new file:   m/mpi4py/mpi4py-3.0.0-Py-3.6.eb

c/CP2K/CP2K-5.1-intel-2017a.eb

@@ -10,7 +10,7 @@ description = """CP2K is a freely available (GPL) program, written in Fortran 95
  classical pair and many-body potentials. """
 
 toolchain = {'name': 'intel', 'version': '2017a'}
-toolchainopts = {'pic': True}
+toolchainopts = {'pic': True, 'openmp': True, 'usempi': True}
 
 sources = [SOURCELOWER_TAR_BZ2]
 source_urls = [SOURCEFORGE_SOURCE]

c/CP2K/CP2K-5.1.eb

@@ -18,8 +18,8 @@ description = """CP2K is a freely available (GPL) program, written in Fortran 95
 
 toolchain = {'name': 'dummy', 'version': ''}
 
-sources = [SOURCELOWER_TAR_BZ2]
-source_urls = [SOURCEFORGE_SOURCE]
+source_urls = ['https://github.com/cp2k/cp2k/archive']
+sources = ['v%(version)s.tar.gz']
 
 patches = [
     'CP2K-2.4.0-fix_compile_date_lastsvn.patch',
@@ -28,7 +28,7 @@ patches = [
 modextrapaths = {'PATH': 'exe/local'}
 
 dependencies = [
-    ('MPICH', '3.2', '-snapshot-20160419-2.25', ('GCC', '5.3.1')),
+    ('MPICH', '3.2.1', '', ('GCC', '6.3.0-2.27')),
     ('imkl', '2017.1.132', '', ('iimpi', '2017a')),
 ]
 

h/horovod/horovod-0.11.3-Py-3.6.eb

@@ -15,16 +15,19 @@ sources = [SOURCE_TAR_GZ]
 dependencies = [
     ('Keras', '2.1.4', '-Tensorflow-1.6.0rc0-CUDA-9.0.176'),
     ('OpenMPI', '1.10.7', '', ('GCC', '6.3.0-2.27')),
+    ('NCCL', '2.1.4', '', True)
 ]
 
+prebuildopts = 'HOROVOD_NCCL_HOME=/apps/all/NCCL/2.1.4 HOROVOD_GPU_ALLREDUCE=NCCL '
+
 modextravars = {
-    'HOROVOD_NCCL_HOME': '$EBROOTNCCL',
+    'HOROVOD_NCCL_HOME': '/apps/all/NCCL/2.1.4',
     'HOROVOD_GPU_ALLREDUCE': 'NCCL',
 }
 
 sanity_check_paths = {
     'files': [],
-    'dirs': ['lib/python3.6/site-packages/%(name)s-%(version)s-py3.6-linux-x86_64.egg'],
+    'dirs': ['lib/python3.6/site-packages'],
 }
 
 moduleclass = 'python'

m/MotionCor2/MotionCor2-1.0.5-CUDA-8.0.44.eb

@@ -0,0 +1,37 @@
+# IT4Innovations 2018
+
+easyblock = "CmdCp"
+
+name = 'MotionCor2'
+version = '1.0.5'
+versionsuffix = '-CUDA-8.0.44'
+
+homepage = 'http://msg.ucsf.edu/em/software/motioncor2.html'
+description = """This program corrects anisotropic image motion
+ at the single pixel level across the whole frame, suitable for
+ both single particle and tomographic images."""
+
+toolchain = {'name': 'dummy', 'version': ''}
+
+sources = [SOURCE_TAR_GZ]
+
+dependencies = [
+    ('CUDA', '8.0.44'),
+]
+
+
+commands = "mv MotionCor2_Cuda8.0_v1.0.5 MotionCor2"
+
+cmds_map = [('.*', commands)]
+
+files_to_copy = [
+        (['MotionCor2'], 'bin'),
+]
+
+
+sanity_check_paths = {
+    'files': ['bin/MotionCor2'],
+    'dirs': [],
+}
+
+moduleclass = 'phys'

m/mpi4py/mpi4py-3.0.0-Py-3.6.eb

@@ -0,0 +1,26 @@
+# IT4Innovations 2018
+
+easyblock = 'PythonPackage'
+
+name = 'mpi4py'
+version = '3.0.0'
+
+homepage = 'http://mpi4py.scipy.org/docs'
+description = """MPI for Python (mpi4py) provides bindings of the Message Passing Interface (MPI) standard for
+ the Python programming language, allowing any Python program to exploit multiple processors."""
+
+toolchain = {'name': 'Py', 'version': '3.6'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+dependencies = [
+    ('OpenMPI', '1.10.7', '', ('GCC', '6.3.0-2.27')),
+]
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python3.6/site-packages/mpi4py'],
+}
+
+moduleclass = 'python'