[OpenMM] [package list]

OpenMM/8.6.0-python-3.14 (OpenMM-8.6.0-python-3.14.eb)

Install with the EasyBuild-user module:

eb OpenMM-8.6.0-python-3.14.eb -r

To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider OpenMM/8.6.0-python-3.14.

EasyConfig:

# Made by Kurt Lust for the LUMI consortium.
#
#DOC Containerised OpenMM installed with lumi-container-wrapper and Conda with 
#DOC scripts to ease the use. It can be installed in `LUMI/25.03 partition/common`.
#DOC The module has essentially the same functionality as the `openmm` modules in 
#DOC the CSC software stack.
easyblock = 'Bundle'

_python_version = '3.14'   # major.minor
_OpenMM_version = '8.6.0'

name =           'OpenMM'
version =        _OpenMM_version
version_suffix = f'-python-{_python_version}'

homepage = 'https://openmm.org/'

whatis = [
    'Description: A high-performance toolkit for molecular simulation.'
]

description = """
OpenMM is a high-performance toolkit for molecular simulation.

Any work that uses OpenMM should cite the following publication:

P. Eastman, R. Galvelis, R. P. Peláez, C. R. A. Abreu, S. E. Farr, E. Gallicchio, 
A. Gorenko, M. M. Henry, F. Hu, J. Huang, A. Krämer, J. Michel, J. A. Mitchell, 
V. S. Pande, J. PGLM Rodrigues, J. Rodriguez-Guerra, A. C. Simmonett, S. Singh, 
J. Swails, P. Turner, Y. Wang, I. Zhang, J. D. Chodera, G. De Fabritiis, and 
T. E. Markland. “OpenMM 8: Molecular Dynamics Simulation with Machine Learning 
Potentials.” J. Phys. Chem. B 128(1), pp. 109-116 (2023).

This is not a traditional software installation, but software installed through
lumi-container-wrapper with a convenience module to get all commands in the
path, similar to the openmm modules provided in the CSC local software stack.
So keep in mind you are actually running in a container!
"""

toolchain = SYSTEM

build_deps = [
    ('lumi-container-wrapper', '0.4.2', '-cray-python-3.11.7'),
]

_def_file = f"""
channels:
 - streamhpc
 - conda-forge
dependencies:
 - python={_python_version}
 - openmm={_OpenMM_version}
 - mdanalysis
 - jupyterlab
"""

post_install_cmds = [
    'echo -e "Generated with\nmodule load LUMI lumi-container-wrapper\nconda-containerize new --prefix . def.yml" >%(installdir)s/README',
    f'cat >%(installdir)s/def.yml <<EOF {_def_file}EOF',
    'cd %(installdir)s && conda-containerize new --prefix . def.yml',
]

sanity_check_paths = {
    'files': ['bin/python', f'bin/python{_python_version}'],
    'dirs':  ['_bin', 'share'],
}

sanity_check_cmds = [
    'python -c "import openmm"',
    'python -m openmm.testInstallation',
]

env_mod_category = 'bio'

[OpenMM] [package list]