November Product Updates: Promethium's API is Now Live

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:

• Popular frontend and backend languages including Python, JavaScript (and Node.js), Java, Bash, R, and many other programming languages
• QC Ware’s Python SDK 
• QC Ware’s CLI

The Promethium API includes functionality to programmatically:

1. Submit a workflow(s)
2. Upload or delete a file(s)
3. Determine the status of a workflow(s)
4. Download or retrieve the results of a workflow(s)
5. List the workflows submitted by an account
6. And more!

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
• Step 3: Start writing code

Examples for how to use the SDK:

• Run a Geometry Optimization and then a Single Point Calculation using the optimized structure using two different basis sets
• Submit a batch Conformer Search using multiple input SMILES strings
• Run a custom Conformer Search workflow with three DFT filters are different levels of theory
• Run a Vibrational Frequency calculation using the Analytical Hessian and (toggle) the Numerical Hessian, then compare the calculation timings‍
• Submit multiple Reaction Path Optimization workflows to calculate four reaction paths for solvent-mediated proton transfer‍

More examples are available in the Github repo.

Flexible interface with Promethium using the CLI

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.

Other updates

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.
• A new workflow for computing and analyzing intermolecular interaction energies: Symmetry-Adapted Perturbation Theory (SAPT) and Functional Group Symmetry-Adapted Perturbation Theory (F-SAPT).
• Ability to calculate Thermodynamic Properties using Vibrational Frequencies and Statistical Mechanics.

Please reach out with any questions or comments to promethium@qcware.com or through your sales representative.