Release 2024.4.18

Overview

Release 2024.4.18 contains new features and UX improvements. We highlight (1) the ability to faster navigate between the Entity Sets - Materials, Jobs, Workflows - using the new Navigation panel. Below is a quick demonstration; (2) a step-by step tutorial demonstrating the calculation of optical properties of materials using Quantum ESPRESSO SIMPLE.X code based on Prandini, et al. DOI:10.1016/j.cpc.2019.02.016; (3) the ability to import data from the JARVIS NIST materials repository, including 2D materials like MoS2, WSe2, Te2Mo and many others.

Features

• Implement SIMPLE.X optical property calculation on the web platform
• Add molecular dynamics flavor for QE pw.x
• Import data from the JARVIS NIST database in Materials Designer through JupyterLite

Improvement

• Fix set navigation in explorers
• Allow setting total magnetization in quantum espresso
• Round coordinates to zero when exporting a material to JSON
• Write tutorial for importing materials in various formats in JL
• Adjust api-examples to use new data exchange protocol
• Explain in the user documentation how the data is passed in and out of JupyterLite

Bugfix

• Fix "E" key opening 3D editor in material viewer
• Fix Job Disappearing after an Update
• Fix password reset
• Fix compute parameters validation for the queues

For Developers

• Make Notebooks for MD work both in Pyodide and Python environments
• Optimize cycling through HKL Notebook
• Move JL iframe to cove.js
• Convert string dates to Date object in AJV validator
• Create PY/JS utils repository
• Create PY/JS fixtures repository
• Create PY/JS parsers repository
• Migrate Code.JS to a PY/JS repository
• Migrate Made.JS to a PY/JS repository
• Update ESSE to use typescript config and dist
• Initiate Fixtures repository with data
• Init PY/JS utils repository with basic utils

Highlight: New Entity Set Navigation UX

We highlight the ability to faster navigate between the Entity Sets - Materials, Jobs, Workflows - using the new Navigation panel. Below is a quick demonstration.

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Highlight: optical property calculation using the SIMPLE code

We highlight the ability to use the web platform to run optical property calculations using the Quantum ESPRESSO SIMPLE code In the example below we show the workflow from the original publication source.

Highlight: ability to import data from JARVIS NIST

We highlight the the ability to import 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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