openmm-singularity

Apptainer/Singularity recipe for openmm focused on Nvidia GPUS
and tested on
EMSL Tahoma https://www.emsl.pnnl.gov/MSC/UserGuide/tahoma/tahoma_overview.html

Name		Name	Last commit message	Last commit date
Latest commit History 105 Commits
.github/workflows		.github/workflows
data		data
mpi		mpi
tests		tests
LICENSE		LICENSE
README.md		README.md
Singularity.def		Singularity.def
Singularity_11.def		Singularity_11.def
Singularity_12.def		Singularity_12.def
Singularity_version.def		Singularity_version.def
build_sing.sh		build_sing.sh
build_sing_nvidia12.sh		build_sing_nvidia12.sh
run.sh		run.sh

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