Merge branch 'it4i-barbora'

l/LAMMPS/LAMMPS-20200109-intel-2017c.eb

@@ -0,0 +1,54 @@
+# IT4Innovations 2020
+
+easyblock = 'CmdCp'
+
+name = 'LAMMPS'
+version = '20200109'
+
+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': '2017c'}
+
+source_urls = ['https://github.com/lammps/lammps/archive']
+sources = ['patch_9Jan2020.tar.gz']
+
+dependencies = [
+    ('tbb', '2017.6.196', '', True),
+    ('gperftools', '2.7', '', True),
+]
+
+builddependencies = [
+#    ('Py', '3.6', '',  True),
+    ('CMake', '3.13.1', '', True),
+]
+
+# deprecated MEAM, REAX
+
+local_commands = "cd src && "
+local_commands += "make yes-kokkos && make yes-user-meamc && "
+local_commands += "make yes-user-phonon && make yes-misc && "
+local_commands += "make yes-kspace && make yes-manybody && make yes-molecule && "
+local_commands += "make yes-qeq && make yes-rigid && make yes-user-misc && "
+local_commands += "make yes-user-reaxc && make yes-user-omp && "
+local_commands += "make yes-spin && "
+local_commands += "make -j 16 intel_cpu_intelmpi && mv lmp_intel_cpu_intelmpi lammps"
+
+cmds_map = [('.*', local_commands)]
+
+files_to_copy = [
+    (['src/lammps'], 'bin'),
+]
+
+sanity_check_paths = {
+    'files': ['bin/lammps'],
+    'dirs': [''],
+}
+
+moduleclass = 'chem'