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
Contributors
unkcpz, danielhollas, and 6 other contributors