OpenMM/7.5.1-cpeGNU-21.08 (OpenMM-7.5.1-cpeGNU-21.08.eb)
This software is archived in the LUMI-EasyBuild-contrib GitHub repository as easybuild/easyconfigs/__archive__/o/OpenMM/OpenMM-7.5.1-cpeGNU-21.08.eb. The corresponding module would be OpenMM/7.5.1-cpeGNU-21.08.
# based on the Easybuilders Easyconfig
# adapted for LUMI by Orian Louant
local_SWIG_version = '4.0.2'
easyblock = 'CMakeMake'
name = 'OpenMM'
version = '7.5.1'
homepage = 'https://openmm.org'
whatis = [
'OpenMM is a high-performance toolkit for molecular simulation'
]
description = """
OpenMM is a high-performance toolkit for molecular simulation. You can use it as
an application, a library, or a flexible programming environment. It include
extensive language bindings for Python, C, C++, and Fortran.
"""
docurls = [
'User guide: http://docs.openmm.org/latest/userguide/',
'Python API: http://docs.openmm.org/latest/api-python/',
'C++ API: http://docs.openmm.org/latest/api-c++/',
]
toolchain = {'name': 'cpeGNU', 'version': '21.08'}
toolchainopts = {'opt': True}
source_urls = ['https://github.com/openmm/openmm/archive/']
sources = ['%(version)s.tar.gz']
patches = [
'OpenMM-%(version)s-fix-doxygen-1.9.patch'
]
checksums = [
'c88d6946468a2bde2619acb834f57b859b5e114a93093cf562165612e10f4ff7', # source
'539db336d1cd519c8bebba2e3a6a9fc38b135b84d8f3dc4076314ecd2e555e38', # patch
]
builddependencies = [
('buildtools', '%(toolchain_version)s', '', True),
]
separate_build_dir = True
dependencies = [
('cray-fftw', EXTERNAL_MODULE),
('cray-python', EXTERNAL_MODULE),
('SWIG', local_SWIG_version),
]
runtest = """test -e ARGS="-E \'(Integrator)|(Thermostat)|(Barostat)|(Rpmd)|(Amoeba)|(HippoNonbondedForce)\'" """
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'