Merge branch 'it4i-anselm'

Former-commit-id: a0012892319bccdb784ac64810a3982a146fb94c

c/CUDA/CUDA-9.2.88.eb

@@ -0,0 +1,29 @@
+# IT4Innovations 2018
+
+name = 'CUDA'
+version = '9.2.88'
+
+homepage = 'https://developer.nvidia.com/cuda-toolkit'
+description = """CUDA (formerly Compute Unified Device Architecture) is a parallel
+ computing platform and programming model created by NVIDIA and implemented by the
+ graphics processing units (GPUs) that they produce. CUDA gives developers access
+ to the virtual instruction set and memory of the parallel computational elements in CUDA GPUs."""
+
+toolchain = {'name': 'dummy', 'version': ''}
+
+source_urls = ['https://developer.nvidia.com/compute/cuda/%(version_major_minor)s/prod/local_installers/']
+
+sources = ['cuda_9.2.88_396.26_linux']
+
+modextravars = {
+   'CUDA_HOME': '%(installdir)s',
+}
+
+modextrapaths = {
+  'LIBRARY_PATH': 'lib64/stubs',
+  'LD_LIBRARY_PATH': 'lib64/stubs',
+}
+
+modluafooter = 'add_property("arch","gpu")'
+
+moduleclass = 'system'

c/cuDNN/cuDNN-7.1-CUDA-9.2.88.eb

@@ -0,0 +1,28 @@
+# IT4Innovations 2018
+
+easyblock = 'Tarball'
+
+name = 'cuDNN'
+version = '7.41'
+cuda_version = '9.2.88'
+
+versionsuffix = '-CUDA-%s' % cuda_version
+
+homepage = 'https://developer.nvidia.com/cudnn'
+description = """The NVIDIA CUDA Deep Neural Network library (cuDNN) is a GPU-accelerated library of primitives for
+    deep neural networks."""
+
+toolchain = {'name': 'dummy', 'version': ''}
+
+# Nvidia developer registration required.
+# Download link: https://developer.nvidia.com/rdp/cudnn-download
+sources = ['cudnn-9.1-linux-x64-v7.1.tgz']
+
+dependencies = [('CUDA', cuda_version)]
+
+sanity_check_paths = {
+    'files': ['include/cudnn.h', 'lib64/libcudnn_static.a'],
+    'dirs': ['include', 'lib64'],
+}
+
+moduleclass = 'numlib'

l/LAMMPS/LAMMPS-17Jan2018-foss-2017a-CUDA.eb

@@ -27,17 +27,17 @@ patches = [
 
 dependencies = [
     ('tbb', '2017.6.196', '', True),
-    ('CUDA', '9.0.176', '', True),
+    ('CUDA', '9.1.85', '', True),
 ]
 
 builddependencies = [
-    ('Python', '2.7.13', '-base', True),
+    ('Py', '2.7', '', True),
     ('CMake', '3.5.2', '', True)
 ]
 
 commands = "cd src && make lib-gpu args='-b' && make yes-gpu && "
 commands += "make yes-kokkos && "
-commands += "make yes-user-phonon && yes-misc && "
+commands += "make yes-user-phonon && make yes-misc && "
 commands += "make lib-reax args='-m mpi' && make yes-reax && "
 commands += "make yes-kspace && make yes-manybody && make yes-molecule && "
 commands += "make yes-qeq && make yes-rigid && make yes-user-misc && "