This page helps users quickly grasp the content of documentation. Use the table of contents on the left or the search bar in the header for more.
We support two main login connection methods: through Web Interface, and Command Line Interface (CLI). One must have a valid username and password in order to login via either. Secure shell sessions use key-based authentication. Users logged-in through the web interface can, without additional authentication, also access the CLI via the Web Terminal, and have a Remote Desktop Environment option available to them.
We highlight three ways to input material geometries:
- construct new crystal geometries, using our web-based crystallographic design tools
- upload structure in widely used (eg. POSCAR/CIF/XYZ) format(s)
- import structure from a third-party database (e.g. materialsproject.org)
Combinatorial sets, for example, make it possible to rapidly create a large number of material geometries.
Toggle "isNonPeriodic", for example, makes it possible to a create a non-periodic structure, i.e. a molecule.
We allow users to simulate materials to extract desired properties. In order to do so, one needs to construct a simulation workflow. For many properties we have a set of workflows available in the workflows bank that are available for copy by users.
Workflows define the logic used during simulation. Each workflow has one or more characteristic properties associated with it. Workflows are dependent on the simulation engine, on the choice for a model, and on its computational implementation, or method.
More information about specific workflows can be found in the tutorials section.
Important compute parameters (such as submission queue, number of nodes and processors per node, time limit, cloud provider/cluster etc...) should be set before running simulations. The user can find out more about them under the following links.
- setting compute parameters
- compute platform overview
- job submission queues
- queue-based pricing
- storage system
- linpack benchmark & scalability study
- simulation benchmarks
Run Simulations via Command Line Interface (CLI)¶
- job submission via cli: main explanation
- job submission via cli: tutorial
- batch script templates
- modules environment
Exabyte Data Convention¶
We employ a data convention that supports storing materials, simulations and properties in an organized and easy-to-navigate manner. It is designed with collaborative access to data in mind, and has a flexible permission scheme allowing for complete privacy or wide publicity.
We store all data about simulations and materials. Data originated from web application is automatically organized and searchable within the web interface. Data originated on command line is accessible from within the web application, and can also be further imported and organized for future search and potential use in advanced analytics / data mining / machine learning applications. We further explain our approach here.
Find out more under the following pages:
Other considerations related to accounts, their service and data ownership/permissions can be found under the links below: