new file: l/LAMMPS/LAMMPS-22Sep2017-intel-2017a.eb

new file:   l/LAMMPS/LAMMPS-24Jul2017-intel-2017a.eb
	new file:   v/VTune/VTune-2018.eb

l/LAMMPS/LAMMPS-22Sep2017-intel-2017a.eb

@@ -0,0 +1,45 @@
+# IT4Innovations 2017
+
+easyblock = 'CmdCp'
+
+name = 'LAMMPS'
+version = '22Sep2017'
+
+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_22Sep2017.zip']
+
+dependencies = [
+     ('tbb', '2017.6.196', '', True),
+]
+
+
+commands = "cd src && 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 += "sed -i -e 's/-no-offload/-qno-offload/g' MAKE/OPTIONS/Makefile.intel_cpu_intelmpi && "
+commands += "make -j 16 intel_cpu_intelmpi && mv lmp_intel_cpu_intelmpi lammps"
+
+cmds_map = [('.*', commands)]
+
+files_to_copy = [
+        (['src/lammps'], 'bin'),
+]
+
+sanity_check_paths = {
+    'files': ['bin/lammps'],
+    'dirs': [''],
+}
+
+moduleclass = 'chem'

l/LAMMPS/LAMMPS-24Jul2017-intel-2017a.eb

@@ -0,0 +1,45 @@
+# IT4Innovations 2017
+
+easyblock = 'CmdCp'
+
+name = 'LAMMPS'
+version = '24Jul2017'
+
+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_24Jul2017.zip']
+
+dependencies = [
+     ('tbb', '2017.6.196', '', True),
+]
+
+
+commands = "cd src && 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 += "sed -i -e 's/-no-offload/-qno-offload/g' MAKE/OPTIONS/Makefile.intel_cpu_intelmpi && "
+commands += "make -j 16 intel_cpu_intelmpi && mv lmp_intel_cpu_intelmpi lammps"
+
+cmds_map = [('.*', commands)]
+
+files_to_copy = [
+        (['src/lammps'], 'bin'),
+]
+
+sanity_check_paths = {
+    'files': ['bin/lammps'],
+    'dirs': [''],
+}
+
+moduleclass = 'chem'

v/VTune/VTune-2018.eb

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+name = 'VTune'
+version = '2018'
+
+homepage = 'http://software.intel.com/en-us/intel-vtune-amplifier-xe'
+description = "Intel VTune Amplifier XE 2016 is the premier performance profiler for C, C++, C#, Fortran, Assembly and Java."
+
+toolchain = {'name': 'dummy', 'version': ''}
+
+sources = ['vtune_amplifier_%(version)s.tar.gz']
+
+dontcreateinstalldir = 'True'
+
+# license file
+license_file = '/apps/licenses/intel/license.lic'
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['vtune_amplifier_2018.0.2.525261', 'modules'],
+}
+
+# Do necessary post-install steps to build VTune kernel modules
+postinstallcmds = [
+    'mkdir %(installdir)s/modules',
+    'cd %(installdir)s/vtune_amplifier/sepdk/src/ && '
+    './build-driver --install-dir=%(installdir)s/modules --non-interactive',
+]
+
+moduleclass = 'tools'