Release 2023.9.14

Overview

Release 2023.9.17 contains updates to the Workflows UX, Materials data import UX, a new default bank workflow calculating the Dielectric Tensor property, and multiple bugfixes and improvements. We are starting to introduce the Model/Method categorization scheme originated in https://arxiv.org/abs/2109.13452 and its ability to organize the data generated in the platform by our users. We highlight (1) New UX for Workflows and Subworkflows codename “RJSF” (ask us why) with the ability to select model/method combinations and filter the corresponding method data; (2) the combined import action for Materials grouping together the File Upload, Import from 3rd party and Import From Bank options and allowing quick access to each option in a modal, (3) added support for the calculations of the Dielectric Tensor and plotting its diagonal imaginary and real components using Quantum ESPRESSO.

Feature

• Added support for calculating the Dielectric Tensor and plotting its diagonal imaginary and real components using Quantum ESPRESSO.
• New UX for Workflows and Subworkflows codename “RJSF” (ask us why) with the ability to select model/method combinations and filter the corresponding method data
• New QE executable/flavor for Hubbard parameter (hp.x) calculation and DFT+U starting from version 7.2

Improvement

• Make DataGrid tables density configurable via user settings
• Materials: combine Import, Upload, Bank Import Actions under "Import"
• Refactor Workflow layout to use Material Design
• Migrate Tabs Navigation to Material Design
• Add tags to the unit editor interface
• Set production-ready default values for KPPRA (or 2000) in the context providers
• Make the job name text field larger

Bugfixes

• Fix: Return key on registration page triggers 3rd party login
• Fix: Login button loader ends before redirect
• Fix: opening a Shell job in the web interface

For Developers

• Create a repository with draft standardized data entries and related categories: [Standata]
• Create minimal working samples of 3rd party data structures in ESSE - 3PSE subfolders. JSON schemas for Quantum ESPRESSO pw.x added.
• Migrate code.js to TypeScript
• Add TS config to ESLint repo in NPM

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Highlight: Dielectric Tensor calculations

We added support for the calculations of the Dielectric Tensor and plotting its diagonal imaginary and real components using Quantum ESPRESSO. Below is an example job in the platform.

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Highlight: DFT+U and Hubbard U flavors

A new flavors set is introduced for `hp.x` and `pw.x` calculations with Quantum ESPRESSO starting version 7.2.

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Highlight: New Workflow/Subworkflow UX draft

We highlight (1) New UX for Workflows and Subworkflows codename “RJSF” (ask us why) with the ability to select model/method combinations and filter the corresponding method data.

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

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