[OpenMM] [package list]

OpenMM/7.5.1-cpeCray-21.08 (OpenMM-7.5.1-cpeCray-21.08.eb)

This software is archived in the LUMI-EasyBuild-contrib GitHub repository as easybuild/easyconfigs/__archive__/o/OpenMM/OpenMM-7.5.1-cpeCray-21.08.eb. The corresponding module would be OpenMM/7.5.1-cpeCray-21.08.

# based on the Easybuilders Easyconfig
# adapted for LUMI by Orian Louant
# Warning: one of the test fail

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': 'cpeCray', '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),
]

# Commented for now: one of the test fail
#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'

[OpenMM] [package list]