{bio}[foss/2023a] OpenMM v8.0.0 w/ CUDA 11.7.0

easybuild/easyconfigs/o/OpenMM/OpenMM-8.0.0-foss-2023a-CUDA-11.7.0.eb

@@ -0,0 +1,66 @@
+# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
+# Author: Pablo Escobar Lopez
+# sciCORE - University of Basel
+# SIB Swiss Institute of Bioinformatics
+# Update to 7.5.1
+# J. Sassmannshausen / GSTT
+
+easyblock = 'CMakeMake'
+
+name = 'OpenMM'
+version = '8.0.0'
+versionsuffix = '-CUDA-%(cudaver)s'
+
+homepage = 'https://openmm.org'
+description = "OpenMM is a toolkit for molecular simulation."
+
+toolchain = {'name': 'foss', 'version': '2023a'}
+toolchainopts = {'opt': True}
+
+source_urls = ['https://github.com/openmm/openmm/archive/']
+sources = ['%(version)s.tar.gz']
+checksums = ['dc63d7b47c8bb7b169c409cfd63d909ed0ce1ae114d37c627bf7a4231acf488e']
+
+builddependencies = [
+    ('CMake', '3.26.3'),
+    ('Doxygen', '1.9.7'),
+]
+
+dependencies = [
+    ('Python', '3.11.3'),
+    ('SciPy-bundle', '2023.07'),
+    ('SWIG', '4.1.1'),
+    ('CUDA', '11.7.0', '', SYSTEM),
+]
+
+# Set the OPENMM_CUDA_COMPILER variable to make sure that all tests use the right nvcc,
+# Otherwise they will use the wrong path: `/usr/local/cuda/bin/nvcc`
+pretestopts = ' export OPENMM_CUDA_COMPILER=${EBROOTCUDA}/bin/nvcc && '
+pretestopts += " CTEST_OUTPUT_ON_FAILURE=1"
+# Skip CudaCompiler test as it doesn't work when the OPENMM_CUDA_COMPILER variable is set
+local_ignore_pattern = "(Integrator)|(Thermostat)|(Barostat)|(Rpmd)|(Amoeba)|(CudaCompiler)"
+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],
+    'dirs': ['lib/python%(pyshortver)s/site-packages']
+}
+
+sanity_check_commands = [
+    "python -c 'import simtk.openmm'",
+    "python -m openmm.testInstallation",
+]
+
+modextrapaths = {
+    'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages/OpenMM-%(version)s-py%(pyshortver)s-linux-%(arch)s.egg',
+    'OPENMM_INCLUDE_PATH': 'include',
+    'OPENMM_LIB_PATH': 'lib',
+}
+
+moduleclass = 'bio'

easybuild/easyconfigs/o/OpenMM/OpenMM-8.0.0-foss-2023a-CUDA-12.1.1.eb

@@ -0,0 +1,66 @@
+# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
+# Author: Pablo Escobar Lopez
+# sciCORE - University of Basel
+# SIB Swiss Institute of Bioinformatics
+# Update to 7.5.1
+# J. Sassmannshausen / GSTT
+
+easyblock = 'CMakeMake'
+
+name = 'OpenMM'
+version = '8.0.0'
+versionsuffix = '-CUDA-%(cudaver)s'
+
+homepage = 'https://openmm.org'
+description = "OpenMM is a toolkit for molecular simulation."
+
+toolchain = {'name': 'foss', 'version': '2023a'}
+toolchainopts = {'opt': True}
+
+source_urls = ['https://github.com/openmm/openmm/archive/']
+sources = ['%(version)s.tar.gz']
+checksums = ['dc63d7b47c8bb7b169c409cfd63d909ed0ce1ae114d37c627bf7a4231acf488e']
+
+builddependencies = [
+    ('CMake', '3.26.3'),
+    ('Doxygen', '1.9.7'),
+]
+
+dependencies = [
+    ('Python', '3.11.3'),
+    ('SciPy-bundle', '2023.07'),
+    ('SWIG', '4.1.1'),
+    ('CUDA', '12.1.1', '', SYSTEM),
+]
+
+# Set the OPENMM_CUDA_COMPILER variable to make sure that all tests use the right nvcc,
+# Otherwise they will use the wrong path: `/usr/local/cuda/bin/nvcc`
+pretestopts = ' export OPENMM_CUDA_COMPILER=${EBROOTCUDA}/bin/nvcc && '
+pretestopts += " CTEST_OUTPUT_ON_FAILURE=1"
+# Skip CudaCompiler test as it doesn't work when the OPENMM_CUDA_COMPILER variable is set
+local_ignore_pattern = "(Integrator)|(Thermostat)|(Barostat)|(Rpmd)|(Amoeba)|(CudaCompiler)"
+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],
+    'dirs': ['lib/python%(pyshortver)s/site-packages']
+}
+
+sanity_check_commands = [
+    "python -c 'import simtk.openmm'",
+    "python -m openmm.testInstallation",
+]
+
+modextrapaths = {
+    'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages/OpenMM-%(version)s-py%(pyshortver)s-linux-%(arch)s.egg',
+    'OPENMM_INCLUDE_PATH': 'include',
+    'OPENMM_LIB_PATH': 'lib',
+}
+
+moduleclass = 'bio'