QEApp 2024.04 Release Details#
New Feature:
Support using total magnetization by @AndresOrtegaGuerrero in #512
Add plugin: XPS by @superstar54 in #518
Add new computational resource widget by @superstar54 in #566
Support DFT+U by @AndresOrtegaGuerrero in #577
Add plugin: XAS Plugin by @PNOGillespie in #580
New BandsPdosWidget by @AndresOrtegaGuerrero in #581
Add Van del Waals Correction widget by @AndresOrtegaGuerrero in #620
Add fat bands and optimize the BandPdosWidget by @t-reents in #624
Update the logo by @edan-bainglass in #635
Add plugin management page by @superstar54 in #646
Add job search page by @superstar54 in #657
Add label and description for the job by @superstar54 in #670
Add converge thresholds by @AndresOrtegaGuerrero in #699
Allow QEApp to use HubbardStructureData by @AndresOrtegaGuerrero in #718
Support using customize pseudopotential by @unkcpz in #435
New registered plugins:
aiida-bader by @superstar54
aiidalab-qe-muon by @mikibonacci
aiidalab-qe-vibroscopy by @mikibonacci and @AndresOrtegaGuerrero
User-friendliness improvements:
Remove the load_profile warning by move it to front by @unkcpz in #599
Add an adjustable intensity factor for XPS spectra by @superstar54 in #642
Hide kill button when the process is done by @superstar54 in #648
Add HP code and LiCoO2 example by @superstar54 in #655
Add reminder text when users selecting property by @superstar54 in #663
Development improvements:
Add aiida-core-version in ci and action by @superstar54 in #643
Regression test for the parameters generated by the app by @superstar54 in #644
New plugin API: add a update_inputs to plugin’s workchain_and_builder by @superstar54 in #656
Add bumpver pre-commit by @danielhollas in #688
Use python script to setup all codes in one-shot by @superstar54 in #706
Bug fixes:
Remove force_parity from create_kpoints_from_distance by @AndresOrtegaGuerrero in #598
Include xas yaml in package data by @superstar54 in #609
Fix Hexagonal 2D path order by @AndresOrtegaGuerrero in #619
Fix pw setting for molecule in XPS calculation by @superstar54 in #625
Check code exist in the DEFAULT_PARAMETERS or not by @superstar54 in #660
Assgin clean_workdir to plugin’s builder by @superstar54 in #667
Check if the code is installed and usable by @superstar54 in #669
Update page footer by @AndresOrtegaGuerrero in #710
Documentation:
Add XPS to howto by @superstar54 in #438
Update acknowledgement by @superstar54 in #608
Update README.md for release management by @unkcpz in #612
Add documentation page for XAS plugin by @PNOGillespie in #614
Link logos to docs folder by @superstar54 in #616
Add Lithium Carbonate to List of Examples by @PNOGillespie in #622
Update docstrings and documentation consistent by @superstar54 in #649
Dependency updates: