diff --git a/e/Elk/Elk-6.8.4-intel-2020a-parallel.eb b/e/Elk/Elk-6.8.4-intel-2020a-parallel.eb new file mode 100644 index 00000000..68b2a75e --- /dev/null +++ b/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'