Release 2023.12.14 contains multiple new features as well as some UX improvements. We highlight (1) the ability to run Python scripts with ASE, Pymatgen, and other packages inside the materials designer interface with some draft examples provided for importing packages and constructing an interface between two materials; (2) Implement a way to extract the Hubbard parameters (Hubbard U) from Quantum ESPRESSO hp.x calculations; (3) updates to the handling of the pseudopotential - the ability to parse and use the atomic orbitals data for pseudopotential files and the addition of PBESol functional for the GBRV set.
Release 2023.12.14 contains multiple new features as well as some UX improvements. We highlight (1) the ability to run Python scripts with ASE, Pymatgen, and other packages inside the materials designer interface with some draft examples provided for importing packages and constructing an interface between two materials; (2) Implement a way to extract the Hubbard parameters (Hubbard U) from Quantum ESPRESSO hp.x calculations; (3) updates to the handling of the pseudopotential - the ability to parse and use the atomic orbitals data for pseudopotential files and the addition of PBESol functional for the GBRV set.
Feature
Science-related
Run Python Scripts with ASE, Pymatgen, etc. in Web Browser
Implement property extractor/parser for Hubbard parameter (hp.x) calculations with Quantum ESPRESSO
Support for GBRV PBESol pseudopotentials in QE
Parse atomic orbitals from pseudopotential files
Other
Add Import from a Standard set of materials to Materials Designer
New MUI-based styling for Materials Designer
Provide "save" and "save & exit" as options in Job/Workflow Designers.
Updated platform color-theme to 1ndig0 (indigo/violet)
Add ability to copy-paste subworkflows between workflows
Add ability to set input filename for a workflow unit template
Improvements
Move favicons to use svg and adjust based on system theme
Show loader while waiting for initial page render
Add alert to user Dropdowns to indicate when the quota is nearing, or exceeding limit
Improve load speed of the "/shared-externally" space
Update QE parsers in Express to work with QE versions >= 6.4
Update default version of Quantum Espresso to 6.3
Bug
Fix convergence ionic graph
Cluster.FQDN and DisplayName are improperly handled
Fix: advanced compute options shown for Application engines
For Developers
Migrate Materials-Designer tests to use Cypress
Convert Made.js to TypeScript
Internal
Refactor rupy \+ alfred into Job Execution Service \(JoSrv\)
Update Confluence documentation for containerization efforts thus far, diagram current setup
Build compute container that is capable of executing a whole rupy Job
Clean up Materials Designer Styling, Codebase x 2
Make tests pass with updated Job service
Fully Migrate Materials Designer to MUI
Highlight: Use Python in the web browser to create new structures
We highlight the ability to use Python scripts with ASE, Pymatgen, and similar materials manipulation packages running natively inside your web browser. In the example below we create an interface by placing Graphene on top of a surface of Ni (111).
Using Python natively inside the web browser to create a Graphene/Nickel(111) interface.
Highlight: Hubbard Parameter calculations with Quantum ESPRESSO hp.x.
Here's the new workflow flavor allowing one to use hp.x to calculate Hubbard U (and soon Hubbard V and J) as shown below.
Highlight: Atomic Orbital information in Pseudopotentials
We introduced the updates to the handling of the pseudopotential - the ability to parse and use the atomic orbitals data for pseudopotential files and the addition of PBESol functional for the GBRV set.
