new file: e/Elk/Elk-6.8.4-intel-2020a-parallel.eb

e/Elk/Elk-6.8.4-intel-2020a-parallel.eb

@@ -0,0 +1,50 @@
+# IT4Innovations 2020
+# LK
+
+easyblock = 'MakeCp'
+
+name = 'Elk'
+version = '6.8.4'
+versionsuffix = '-parallel'
+
+homepage = 'http://elk.sourceforge.net/'
+description = """An all-electron full-potential linearised
+augmented-plane wave (FP-LAPW) code with many advanced features. Written
+originally at Karl-Franzens-Universität Graz as a milestone of the
+EXCITING EU Research and Training Network, the code is designed to be as
+simple as possible so that new developments in the field of density
+functional theory (DFT) can be added quickly and reliably.
+"""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'openmp': True, 'usempi': True}
+
+source_urls = [SOURCEFORGE_SOURCE]
+sources = [SOURCELOWER_TGZ]
+patches = [
+   '%(name)s-%(version)s-intel.patch',
+]
+
+# make.inc file is generated interactively by "setup" command, creating it here
+prebuildopts = 'export OMP_NUM_THREADS=24 && ./setup && '
+
+buildopts = 'all'
+
+runtest = 'test'
+
+parallel = 1
+
+files_to_copy = [(
+    [
+        'src/elk', 'src/spacegroup/spacegroup', 'src/eos/eos',
+        'utilities/elk-bands/elk-bands', 'utilities/elk-optics/elk-optics.py',
+        'utilities/wien2k-elk/se.pl'
+    ], 'bin'
+)]
+
+sanity_check_paths = {
+    'files': ['bin/elk', 'bin/spacegroup', 'bin/eos'],
+    'dirs': []
+}
+
+moduleclass = 'phys'