November Product Updates: Promethium's API is Now Live
at QC Ware
Senior Product Manager
at QC Ware
at QC Ware
API access for Promethium is now available to all new and existing customers at no additional cost.
Please find below the latest feature additions for our quantum chemistry simulation software in this Promethium product update. We have added programmatic access to Promethium via a REST API to enable our customers to build powerful integrations, custom workflows, and automations.
Promethium API Updates
The wait is over! You can now interface programmatically with Promethium (e.g., using Python) and integrate Promethium into 3rd party applications.
Customers can communicate with the Promethium API using any mechanism that supports making REST API calls via HTTPS requests, including:
QC Ware’s Python SDK
QC Ware’s CLI
The Promethium API includes functionality to programmatically:
Submit a workflow(s)
Upload or delete a file(s)
Determine the status of a workflow(s)
Download or retrieve the results of a workflow(s)
List the workflows submitted by an account
Easily integrate into your own environment
The API enables flexibility for customers to programmatically interact with Promethium in a number of programming languages and to integrate Promethium into many possible applications including Electronic Lab Notebooks, Enterprise Informatics Platforms, Custom-built Web Applications, Artificial Intelligence / Machine Learning Pipelines, and No-code Automation Platforms (e.g., Pipeline Pilot, KNIME).
Improved accessibility with a Python SDK
To make it easy for Python users to quickly get up and running with the API, we are releasing a Python Software Development Kit (SDK). The SDK offers a streamlined developer experience and reduced complexity by providing useful utilities for executing common tasks in a single command. For example, with a single command, you can submit a workflow, check the status, or retrieve the results.
You can start using the Python SDK by following these steps:
Step 1: Install the Promethium SDK via pip (for the specific command to use, visit the API tab of the Promethium settings)
Step 2: Generate your API key and configure the SDK to use the key
We also offer a Command Line Interface (CLI) to provide additional flexibility for users that prefer to interface with Promethium using a command line. The CLI offers similar functionality as the SDK. Example commands include:
Pm-> list available commands
Pm config credentials -> add API key
Pm files ls -> list files
Pm workflows new config.json -> start a workflow with an existing json configuration (called config.json)
***To start using the CLI, make sure you’ve installed the SDK.
Workflow Input Validation
Promethium now validates input file format and workflow configuration (i.e., user parameter choices) ahead of workflow submission to ensure compatibility and successful submission of the workflow.
All customer data, including input files and workflow configurations, are encrypted by default and the validation that occurs prior to workflow submission adheres to our strict security standards.
Copy Node ID for files and directories in the Data Explorer
To enable easy reference to files and directories when using the API, we’ve added the ability to copy the Node ID for a selected item in the right-click menu within the Data Explorer.
Additional unit options available for Torsion Scan workflow results plot
Added the option to select kJ/mol or kcal/mol as the y-axis units for the plot
Near-Term Product Roadmap
Additional methods and improvement of the Conformer Search workflow.