{bio}[fosscuda/2019b] GROMACS v2020.3

easybuild/easyconfigs/g/GROMACS/GROMACS-2020.3-fosscuda-2019b.eb

@@ -0,0 +1,50 @@
+##
+# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
+#
+# Copyright:: Copyright 2012-2016 University of Luxembourg / LCSB, Cyprus Institute / CaSToRC,
+#                                 Ghent University / The Francis Crick Institute
+# Authors::
+# * Wiktor Jurkowski <[email protected]>
+# * Fotis Georgatos <[email protected]>
+# * George Tsouloupas <[email protected]>
+# * Kenneth Hoste <[email protected]>
+# * Adam Huffman <[email protected]>
+# License::   MIT/GPL
+##
+
+name = 'GROMACS'
+version = '2020.3'
+
+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.
+
+This is a GPU enabled build, containing both MPI and threadMPI binaries.
+"""
+
+toolchain = {'name': 'fosscuda', 'version': '2019b'}
+toolchainopts = {'openmp': True, 'usempi': True}
+
+source_urls = [
+    'https://ftp.gromacs.org/pub/gromacs/',
+    'ftp://ftp.gromacs.org/pub/gromacs/',
+]
+sources = [SOURCELOWER_TAR_GZ]
+patches = [
+    'GROMACS-2019_fix_omp_num_threads_and_google_test_death_style_in_tests.patch',
+    'GROMACS-2019_increase_test_timeout_for_GPU.patch',
+]
+checksums = [
+    '903183691132db14e55b011305db4b6f4901cc4912d2c56c131edfef18cc92a9',  # gromacs-2020.3.tar.gz
+    # GROMACS-2019_fix_omp_num_threads_and_google_test_death_style_in_tests.patch
+    '406f5edd204be812f095a6f07ebc2673c5f6ddf1b1c1428fd336a80b9c629275',
+    # GROMACS-2019_increase_test_timeout_for_GPU.patch
+    '0d16f53d428155197a0ed0b0974ce03422f199d7c463c4a9156a3b99e3c86234',
+]
+
+builddependencies = [
+    ('CMake', '3.15.3'),
+]
+
+moduleclass = 'bio'