Release 2024.5.16

Overview

Release 2024.5.16 contains new features and UX improvements. We highlight (1) Support for assigning collinear spin states to atoms + a video tutorial on spin-resolved band structure calculations; (2) JupyterLite environment with a pre-set API key to get up-to-speed with running API examples in Python right from the platform website with no need to install anything (3) Example valence band calculations for 2D heterostructures based on JARVIS 2D DFT data.

Feature

• Support for assigning collinear spin states to atoms + a video tutorial on spin-resolved band structure calculations
• JupyterLite environment with a pre-set API key
• Example valence band calculations for 2D heterostructures based on JARVIS 2D DFT data

Improvement

• Enforce db indexes for all collections to make search faster

Bugfix

• Fix Workflows not being sorted according to the last updated/created timestamps
• Fix materials having empty src.hash

For Developers

• Refactor Widgets/Browser/Cypress Driver approach for Tede
• Compile ipywidgets\_jsonschema for Pyodide
• Add tests for JL Session functionality in WebApp
• Materials Designer: add test to run JL session in dialog and create interface
• Implement the boilerplate utils-fixtures-regex-parsers-esse-code-made dual TS/PY packages progression
• Clean up regex/parsers/fixtures initial implementation: regex
• Add basic tools to mat3ra-made
• Add create_interface function to mat3ra-made tools
• API-Examples: rewrite ZSL interface creation with made tools
• API-Examples: Interface settings as Class
• API-Examples: Add preview of materials in notebooks
• API-Examples: improve handling of terminations during the interface creation

Highlight: Support for Assigning Spin States to Atoms

We highlight the ability to set collinear spin states on atoms. Below isvideo tutorial on spin-resolved band structure calculations with Quantum ESSPRESSO.

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Highlight: JupyterLite with pre-set API keys

We highlight the JupyterLite environment with a pre-set API key to get up-to-speed with running API examples in Python right from the platform website with no need to install anything.

Highlight: ability to run calculations using data from JARVIS NIST

We highlight the the ability to run calculations using data from the JARVIS NIST materials repository, including 2D materials like MoS2, WSe2, Te2Mo and many others.

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Try the new functionality online at https://platform.mat3ra.com/

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