merge master

b/Bazel/Bazel-0.7.0-GCC-6.3.0-2.27.eb

@@ -0,0 +1,17 @@
+name = 'Bazel'
+version = '0.7.0'
+
+homepage = 'http://bazel.io/'
+description = """Bazel is a build tool that builds code quickly and reliably.
+It is used to build the majority of Google's software."""
+
+toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
+
+source_urls = ['https://github.com/bazelbuild/bazel/releases/download/%(version)s']
+sources = ['%(namelower)s-%(version)s-dist.zip']
+checksums = ['a084a9c5d843e2343bf3f319154a48abe3d35d52feb0ad45dec427a1c4ffc416']
+
+builddependencies = [('binutils', '2.28')]
+dependencies = [('Java', '1.8.0_144', '', True)]
+
+moduleclass = 'devel'

b/Bazel/Bazel-0.7.0-GCC-7.1.0-2.28.eb

@@ -0,0 +1,17 @@
+name = 'Bazel'
+version = '0.7.0'
+
+homepage = 'http://bazel.io/'
+description = """Bazel is a build tool that builds code quickly and reliably.
+It is used to build the majority of Google's software."""
+
+toolchain = {'name': 'GCC', 'version': '7.1.0-2.28'}
+
+source_urls = ['https://github.com/bazelbuild/bazel/releases/download/%(version)s']
+sources = ['%(namelower)s-%(version)s-dist.zip']
+checksums = ['a084a9c5d843e2343bf3f319154a48abe3d35d52feb0ad45dec427a1c4ffc416']
+
+builddependencies = [('binutils', '2.28')]
+dependencies = [('Java', '1.8.0_144', '', True)]
+
+moduleclass = 'devel'

k/Keras/Keras-2.1.2-Tensorflow-1.6.0rc0-Python-3.6.1.eb

@@ -0,0 +1,33 @@
+easyblock = 'PythonPackage'
+
+name = 'Keras'
+version = '2.1.2'
+versionsuffix = '-Tensorflow-1.6.0rc0-Python-%(pyver)s'
+
+homepage = 'https://keras.io/'
+description = """Keras is a minimalist, highly modular neural networks library, written in Python and
+capable of running on top of either TensorFlow or Theano."""
+
+toolchain = {'name': 'dummy', 'version': ''}
+
+source_urls = ['https://github.com/keras-team/keras/archive']
+sources = ['%(version)s.tar.gz']
+
+use_pip = True
+
+dependencies = [
+    ('Python', '3.6.1'),
+    ('Tensorflow', '1.6.0rc0'),
+#   ('h5py', '2.7.0', '%(versionsuffix)s'), internal Python 3.6.1
+#   ('PyYAML', '3.12', versionsuffix),      internal Python 3.6.1
+]
+
+# it defaults to Tensorflow
+modextravars = {'KERAS_BACKEND': 'tensorflow'}
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python%(pyshortver)s/site-packages'],
+}
+
+moduleclass = 'math'

l/LAMMPS/LAMMPS-17Jan2018-intel-2017a-MIC-test.eb

@@ -0,0 +1,61 @@
+# IT4Innovations 2017
+
+easyblock = 'CmdCp'
+
+name = 'LAMMPS'
+version = '17Jan2018'
+versionsuffix = '-MIC-test'
+
+
+homepage = 'http://lammps.sandia.gov'
+description = """LAMMPS is a classical molecular dynamics code,
+and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.
+Has potentials for solid-state materials (metals, semiconductors) and soft
+matter (biomolecules, polymers) and coarse-grained or mesoscopic systems.
+It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic,
+meso, or continuum scale.
+"""
+
+toolchain = {'name': 'intel', 'version': '2017a'}
+
+source_urls = ['https://github.com/lammps/lammps/archive']
+sources = ['patch_17Jan2018.tar.gz']
+
+patches = [
+   'LAMMPS-Makefile.intel_coprocessor.patch',
+]
+
+dependencies = [
+    ('tbb', '2017.6.196', '', True),
+    ('libjpeg-turbo', '1.5.1', '', True),
+]
+
+builddependencies = [
+    ('Python', '2.7.13', '-base', True),
+    ('CMake', '3.5.2', '', True)
+]
+
+maxparallel = 1
+
+commands =  "cd src && "
+commands += "make lib-reax args='-m ifort' && make yes-reax && "
+commands += "make yes-kspace && make yes-manybody && make yes-molecule && "
+commands += "make yes-qeq && make yes-rigid && make yes-user-misc && "
+commands += "make yes-user-reaxc && make yes-user-omp && make yes-user-intel && "
+commands += "make yes-user-phonon && make yes-kokkos && "
+commands += "make -j 16 intel_coprocessor && mv lmp_intel_coprocessor lammps"
+
+cmds_map = [('.*', commands)]
+
+files_to_copy = [
+        (['src/lammps'], 'bin'),
+]
+
+sanity_check_paths = {
+    'files': ['bin/lammps'],
+    'dirs': [''],
+}
+
+modluafooter = 'add_property("arch","offload")'
+
+moduleclass = 'chem'

l/LAMMPS/LAMMPS-17Jan2018-intel-2017a-MIC.eb

@@ -27,6 +27,7 @@ patches = [
 
 dependencies = [
     ('tbb', '2017.6.196', '', True),
+    ('libjpeg-turbo', '1.5.1', '', True),
 ]
 
 builddependencies = [
@@ -55,6 +56,6 @@ sanity_check_paths = {
     'dirs': [''],
 }
 
-modluafooter = 'add_property("arch","mic-offload")'
+modluafooter = 'add_property("arch","offload")'
 
 moduleclass = 'chem'

l/LAMMPS/LAMMPS-Makefile.intel_coprocessor.patch

@@ -1,21 +1,12 @@
---- src/MAKE/OPTIONS/Makefile.intel_coprocessor.orig	2018-01-17 21:00:48.000000000 +0100
-+++ src/MAKE/OPTIONS/Makefile.intel_coprocessor	2018-01-26 13:16:05.178751386 +0100
-@@ -15,7 +15,7 @@
- DEPFLAGS =	-M
- 
- LINK =		mpiicpc
--LINKFLAGS =	-g -O3 -xHost -qopenmp -qoffload
-+LINKFLAGS =	-g -O3 –xMIC-AVX512 -qopenmp -qoffload
- LIB =           -ltbbmalloc
- SIZE =		size
- 
+--- src/MAKE/OPTIONS/Makefile.intel_coprocessor.orig	2018-02-06 15:18:00.653596378 +0100
++++ src/MAKE/OPTIONS/Makefile.intel_coprocessor	2018-02-06 15:18:29.860726704 +0100
 @@ -23,6 +23,9 @@
  ARFLAGS =	-rc
  SHLIBFLAGS =	-shared
- 
+
 +KOKKOS_DEVICES = OpenMP
-+KOKKOS_ARCH = KNC
 +KOKKOS_USE_TPLS=librt
++
  # ---------------------------------------------------------------------
  # LAMMPS-specific settings, all OPTIONAL
  # specify settings for LAMMPS features you will use

t/Tensorflow/Tensorflow-1.6.0rc0-Python-3.6.1.eb

@@ -0,0 +1,33 @@
+easyblock = 'PythonPackage'
+
+name = 'Tensorflow'
+version = '1.6.0rc0'
+
+homepage = 'https://www.tensorflow.org/'
+description = "An open-source software library for Machine Intelligence"
+
+toolchain = {'name': 'dummy', 'version': ''}
+
+pymaj = '3'
+pymin = '6'
+pymajmin = pymaj + pymin
+
+#source_urls = ['https://pypi.python.org/packages/1f/38/c255432f18005362dd2459e3bff2b2411eb7d02ca09fa20ee1dd1311f69f/']
+sources = [
+    'tensorflow-%(version)s-cp36-cp36m-linux_x86_64.whl',
+]
+
+dependencies = [
+    ('Python', '%s.%s.1' % (pymaj, pymin)),
+    ('GCC', '7.1.0-2.28'),
+]
+
+use_pip = True
+unpack_sources = False
+
+sanity_check_paths = {
+    'files': ['bin/tensorboard'],
+    'dirs': ['lib/python%(pyshortver)s/site-packages'],
+}
+
+moduleclass = 'lib'