GROMACS-2021.7-fosscuda-2019b

easybuild/easyconfigs/g/GROMACS/GROMACS-2021.7-fosscuda-2019b.eb

@@ -0,0 +1,58 @@
+##
+# 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 <wiktor.jurkowski@gmail.com>
+# * Fotis Georgatos <fotis@cern.ch>
+# * George Tsouloupas <g.tsouloupas@cyi.ac.cy>
+# * Kenneth Hoste <kenneth.hoste@ugent.be>
+# * Adam Huffman <adam.huffman@crick.ac.uk>
+# License::   MIT/GPL
+##
+
+name = 'GROMACS'
+version = '2021.7'
+
+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',
+    'GROMACS-2021_fix_gmxapi_gmx_allowed_cmd_name.patch',
+    #'GROMACS-2020.5_fix_threads_gpu_Gmxapitests.patch',
+]
+checksums = [
+    '4db7bbbfe5424de48373686ec0e8c5bfa7175d5cd74290ef1c1e840e6df67f06',  # gromacs-2021.7.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',
+    # GROMACS-2021_fix_gmxapi_gmx_allowed_cmd_name.patch
+    'b7ffb292ec362e033db1bedd340353f0644dbaae872127750f3dda1ac7e87d49',
+    # GROMACS-2020.5_fix_threads_gpu_Gmxapitests.patch
+    #'89fbb7e2754de45573632c74f53563bb979df9758c949238a35865391d6b53fb',
+]
+
+builddependencies = [
+    ('CMake', '3.15.3'),
+]
+
+configopts  = ' -DREGRESSIONTEST_DOWNLOAD=ON'
+
+moduleclass = 'bio'

easybuild/easyconfigs/o/OpenSSL/OpenSSL-1.1.eb

@@ -26,6 +26,8 @@ builddependencies = [('pkgconf', '1.8.0')]
 # wrap_system_openssl = False), EasyBuild will fall back to the following
 # component list, which will be build and installed as usual.
 
+wrap_system_openssl = False
+
 components = [
     (name, '1.1.1u', {
         'easyblock': 'EB_OpenSSL',