Merge branch 'it4i-karolina'

g/GROMACS/GROMACS-4.5.5-intel-2020b.eb

@@ -0,0 +1,46 @@
+## JK 2021
+# Based on
+##
+# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
+#
+# Copyright:: Copyright 2012-2013 University of Luxembourg / LCSB, Cyprus Institute / CaSToRC, Ghent University
+# Authors::   Wiktor Jurkowski <wiktor.jurkowski@uni.lu>, Fotis Georgatos <fotis.georgatos@uni.lu>, \
+#             George Tsouloupas <g.tsouloupas@cyi.ac.cy>, Kenneth Hoste
+# License::   MIT/GPL
+# $Id$
+#
+# This work implements a part of the HPCBIOS project and is a component of the policy:
+# http://hpcbios.readthedocs.org/en/latest/HPCBIOS_2012-93.html
+#
+# Version 5.1.4
+# Author: Adam Huffman
+# The Francis Crick Institute
+##
+easyblock = 'ConfigureMake'
+name = 'GROMACS'
+version = '4.5.5'
+
+homepage = 'http://www.gromacs.org'
+description = """GROMACS is a versatile package to perform molecular dynamics,
+ i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   toolchainopts = {'openmp': True, 'usempi': True, 'optarch': 'march=core-avx2'}
+else:
+    toolchainopts = {'openmp': True, 'usempi': True}
+
+source_urls = ['ftp://ftp.gromacs.org/pub/gromacs/', 'https://ftp.gromacs.org/pub/gromacs/']
+sources = [SOURCELOWER_TAR_GZ]
+
+builddependencies = [
+    ('CMake', '3.18.4'), #'-GCCcore-10.2.0', True),
+    ('libxml2', '2.9.10'), #'-GCCcore-10.2.0', True),
+]
+
+dependencies = [('Boost', '1.74.0'), #'-GCC-10.2.0', True),
+                ('FFTW', '3.3.8', '', True),
+]
+
+moduleclass = 'bio'