diff --git a/easybuild/easyconfigs/g/GROMACS/GROMACS-2020.3-fosscuda-2019b.eb b/easybuild/easyconfigs/g/GROMACS/GROMACS-2020.3-fosscuda-2019b.eb new file mode 100644 index 00000000000..0f66c5d02ad --- /dev/null +++ b/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 +# * Fotis Georgatos +# * George Tsouloupas +# * Kenneth Hoste +# * Adam Huffman +# 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'