Docker Cloud Images Available from Tech-X Repo

The Chemistream application can setup remote clusters with Docker images pre-configured with simulation codes and analysis/visualization environments. The Create Cloud HPC Cluster (5:39) tutorial shows how to setup a remote cluster with Chemistream where one can choose the image to setup on a remote cluster.

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The current selection of images includes:

Base CS

Image including the base-level python environment including the Chemistream modules described in Chemistream API documentation and STREAMM.

CS + Alfabet

Image including the base-level Chemistream environment and the ALFABET (link) module that uses artificial intelligence (AI) to predict bond-dissociation energies. Also includes the JSME molecular drawer program and the Tensorflow package.

CS + rDock

Image including the base-level Chemistream environment and the rDock molecular docking program.

CS + Tensorflow

Image including the base-level Chemistream environment and CPU enabled Tensorflow package.

CS + Tensorflow-GPU

Image including the base-level Chemistream environment and the Tensorflow package with a custom configuration needed to enable GPUs for neural network training.

CS + LAMMPS-multi

Image including the base-level Chemistream environment and classical molecular dynamics code LAMMPS. This image enables networked remote compute clusters and configures a SLURM scheduler.

CS + LAMMPS-multi/AWSEM-MD

Image including the base-level Chemistream environment and classical molecular dynamics code LAMMPS. This image enables networked remote compute clusters and configures a SLURM scheduler. The protein force-field AWSEM-MD is included and compiled into LAMMPS. From the AWSEM-MD site: ``The AWSEM force field grew out of the Associative Memory Hamiltonian (AMH) family of protein modeling potentials, developed over many years by Professor Peter Wolynes and his group at the University of Illinois at Urbana-Champaign, the University of California in San Diego and Rice University.’’

CS + NWChem-multi

Image including the base-level Chemistream environment and DFT quantum chemistry code NWChem. This image enables networked remote compute clusters and configures a SLURM scheduler.

CS + NWChem+LAMMPS-multi

Image including the base-level Chemistream environment, the DFT quantum chemistry code NWChem and the classical molecular dynamics code LAMMPS. This image enables networked remote compute clusters and configures a SLURM scheduler.

CS + SPPARKS-multi

Image including the base-level Chemistream environment and the kinetic Monte-Carlo code SPPARKS. This image enables networked remote compute clusters and configures a SLURM scheduler.

CS + QMCPack-multi

Image including the base-level Chemistream environment and the quantum Monte-Carlo code QMCPack. This image enables networked remote compute clusters and configures a SLURM scheduler.