.. _chemistream_images:

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 :ref:`create_remote_cluster` tutorial shows
how to setup a remote cluster with Chemistream where one can choose
the image to setup on a remote cluster.

.. image:: images/chemistream-image-menu.png
   :align: center
   :scale: 30%

The current selection of images includes:


Base CS
-----------------------------------
Image including the base-level python environment including the Chemistream
modules described in :ref:`chemistream_api` 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.