use CUDA variant of OpenMM 7.5.1 as dependency for AlphaFold 2.3.0

easybuild/easyconfigs/a/AlphaFold/AlphaFold-2.3.0-foss-2021b-CUDA-11.4.1.eb

@@ -29,7 +29,7 @@ dependencies = [
     ('UCX-CUDA', '1.11.2', versionsuffix),
     ('cuDNN', '8.2.2.26', versionsuffix, SYSTEM),
     ('NCCL', '2.10.3', versionsuffix),
-    ('OpenMM', '7.5.1', '-DeepMind-patch'),
+    ('OpenMM', '7.5.1', '%(versionsuffix)s-DeepMind-patch'),
 ]
 
 # commit to use for downloading stereo_chemical_props.txt and copy to alphafold/common,

easybuild/easyconfigs/o/OpenMM/OpenMM-7.5.1-foss-2021b-CUDA-11.4.1-DeepMind-patch.eb

@@ -0,0 +1,66 @@
+easyblock = 'CMakeMake'
+
+name = 'OpenMM'
+version = '7.5.1'
+versionsuffix = '-CUDA-%(cudaver)s-DeepMind-patch'
+
+homepage = 'https://openmm.org'
+description = "OpenMM is a toolkit for molecular simulation."
+
+toolchain = {'name': 'foss', 'version': '2021b'}
+toolchainopts = {'opt': True}
+
+source_urls = ['https://github.com/openmm/openmm/archive/']
+sources = ['%(version)s.tar.gz']
+patches = [
+    ('OpenMM-%(version)s_DeepMind.patch', 'wrappers/python'),
+    'OpenMM-7.5.0_fix_path_to_nvcc.patch',
+    'OpenMM-8.0.0_add_no_tree_vectorize.patch',
+]
+checksums = [
+    {'7.5.1.tar.gz': 'c88d6946468a2bde2619acb834f57b859b5e114a93093cf562165612e10f4ff7'},
+    {'OpenMM-7.5.1_DeepMind.patch': '1b109dfff3af5c6aa70690bca14618612953c68840a7e64f679db7ca33c1aff6'},
+    {'OpenMM-7.5.0_fix_path_to_nvcc.patch': '050d5b81e70b34d06ef87eafc6d540b2cf716a61f53b1d2a3786504da3ec2e3c'},
+    {'OpenMM-8.0.0_add_no_tree_vectorize.patch': '4bacf45443a2472e59798743f27d07481e065d784cbbea7be22aa6427af0d2bd'},
+]
+
+builddependencies = [
+    ('CMake', '3.22.1'),
+    ('Doxygen', '1.9.1'),
+]
+
+dependencies = [
+    ('Python', '3.9.6'),
+    ('SciPy-bundle', '2021.10'),
+    ('CUDA', '11.4.1', '', SYSTEM),
+    ('SWIG', '4.0.2'),
+]
+
+# Flags for CUDA-enabled build
+configopts = "-DOPENMM_BUILD_CUDA_LIB=ON"
+
+# defining OPENMM_CUDA_COMPILER=nvcc on pretestops causes 1 test to fail: https://github.com/openmm/openmm/issues/3373
+pretestopts = " CTEST_OUTPUT_ON_FAILURE=1"
+local_ignore_pattern = "(Integrator)|(Thermostat)|(Barostat)|(Rpmd)|(Amoeba)"
+runtest = """test -e ARGS="-E \'%s\'" """ % local_ignore_pattern
+
+preinstallopts = ' export OPENMM_INCLUDE_PATH=%(installdir)s/include && '
+preinstallopts += ' export OPENMM_LIB_PATH=%(installdir)s/lib && '
+
+# required to install the python API
+installopts = ' && cd python && python setup.py build && python setup.py install --prefix=%(installdir)s'
+
+sanity_check_paths = {
+    'files': ['lib/libOpenMM.%s' % SHLIB_EXT, 'lib/python%(pyshortver)s/site-packages/simtk/openmm/openmm.py'],
+    'dirs': []
+}
+
+sanity_check_commands = ["python -m simtk.testInstallation"]
+
+modextrapaths = {
+    'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages',
+    'OPENMM_INCLUDE_PATH': 'include',
+    'OPENMM_LIB_PATH': 'lib',
+}
+
+moduleclass = 'bio'