Basic Cloud Functions¶
These tutorials give details about basic setup steps for building an HPC cluster on remote (cloud) platforms. These functions are used as a prelude to setting up the simulation workflows below.
These tutorials give details about how to use Chemistream to enable specific simulation workflows in the cloud. NOTE: while there are features of each of these tutorials that are similar to one another, each one has differences in how the workflows are implemented in order to give a sense of the flexibilty in how users can interact with HPC cloud resources using Chemistream.
Be sure to watch each one!
- SPPARKS on Cloud HPC Cluster: Ising Example (6:21)
- LAMMPS on Cloud HPC Cluster: Peptide Example (6:08)
- Running Vorpal/VSim in the Cloud (6:30)
- NWChem on Cloud HPC Cluster: Alkane Example w/Slurm (5:00)
- Complex Workflow Modeling Electronic Coupling Between Molecules in a P3HT Thin-Film using HPC Cloud Resources (12:46)
- Machine Learning to Predict Bond Dissociation Energies w/ALFABET (5:54)
- Cloud Storage on AWS and Azure: Analyzing NREL OPV database (8:03)
- Generate ML Training Data for Bond Dissociation Energy Prediction Model (10:33)