v24.04.0

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

• Support aiida-quantumespresso plugin to 4.5.0 by @unkcpz in #601
• Bump aiidalab-widgets-base with new ipyoptimade by @unkcpz in #632
• Deprecate py3.8 where AWB already deprecated it by @unkcpz in #633

v24.04.0rc3

What's Changed

• Bump version v24.04.0rc1 -> v24.04.0rc2 by @superstar54 in #707
• Fix current year in app by @AndresOrtegaGuerrero in #710
• fix code for xps, xas, and update the code resources by @superstar54 in #711
• Bump AWB from 2.2.0a0 to 2.2.0 by @superstar54 in #712
• Handle plugin gracefully by @superstar54 in #713
• Add fat bands to the BandPdosWidget. by @t-reents in #624

New Contributors

• @t-reents made their first contribution in #624

Full Changelog: v24.04.0rc2...v24.04.0rc3

v24.04.0rc2

What's Changed

• Bump version v24.04.0rc0 -> v24.04.0rc1 by @superstar54 in #697
• restart the daemon with --reset flag manually by @superstar54 in #700
• fix plugin.yaml file url by @superstar54 in #703
• Feature: Converge Thresholds by @AndresOrtegaGuerrero in #699
• fix structures by @superstar54 in #702
• Add bumpver pre-commit by @danielhollas in #688
• fix setting default codes by @superstar54 in #704
• use python script to setup all codes by @superstar54 in #706

Full Changelog: v24.04.0rc1...v24.04.0rc2

v24.04.0rc1

What's Changed

• Bump version v24.04.0a3 -> v24.04.0rc0 by @superstar54 in #687
• Initialize empty columns for an empty DataFrame by @superstar54 in #692
• incease timeout to 300 by @superstar54 in #694

Full Changelog: v24.04.0rc0...v24.04.0rc1

v24.04.0rc0

What's Changed

• Bump version v24.04.0a2 -> v24.04.0a3 by @superstar54 in #651
• update docstrings and documentation consistent by @superstar54 in #649
• add an adjustable intensity factor for XPS spectra by @superstar54 in #642
• check code exist in the DEFAULT_PARAMETERS or not by @superstar54 in #660
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #654
• Add HP code and LiCoO2 example by @superstar54 in #655
• Fix tot magnetization by @AndresOrtegaGuerrero in #512
• Add plugin list page by @superstar54 in #646
• add reminder text when users selecting property by @superstar54 in #663
• assgin clean_workdir to plugin's builder by @superstar54 in #667
• hide kill button when the process is done by @superstar54 in #648
• check if the code is installed and usable by @superstar54 in #669
• Plugin API: add a update_inputs to plugin's workchain_and_builder by @superstar54 in #656
• Feature DFT+U by @AndresOrtegaGuerrero in #577
• add label and description for the job by @superstar54 in #670
• bump aiida-quantumespresso from 4.4 to 4.6 by @superstar54 in #674
• Add job list page by @superstar54 in #657
• Enhanced computational resource widget with resource setup by @superstar54 in #566
• add waiting state by @superstar54 in #681
• Fix reminder_text by @superstar54 in #683
• New release workflow by @danielhollas in #636

Full Changelog: v24.04.0a3...v24.04.0rc0

v24.04.0a3

What's Changed

• Add Feature: Documentation Page for XAS Plugin by @PNOGillespie in #614
• Examples: Add Lithium Carbonate to List of Examples by @PNOGillespie in #622
• Add plugin: XPS by @superstar54 in #518
• Fix Hexagonal 2D path order by @AndresOrtegaGuerrero in #619
• Adding Van del Waals Correction widget (Adv Setting) by @AndresOrtegaGuerrero in #620
• fix pw setting for molecule in XPS calculation by @superstar54 in #625
• DOC: add xps to howto by @superstar54 in #438
• Deprecate py3.8 where AWB already deprecated it by @unkcpz in #633
• Implement optimade widget in Qeapp by @unkcpz in #632
• 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
• Support aiida-quantumespresso plugin to 4.5.0 by @unkcpz in #601

Full Changelog: v24.04.0a2...v24.04.0a3

v24.04.0a2

What's Changed

• Update README.md for release management by @unkcpz in #612
• Link logos to docs folder by @superstar54 in #616
• New BandsPdosWidget by @AndresOrtegaGuerrero in #581

Full Changelog: v24.04.0a1...v24.04.0a2

v24.04.0a1

What's Changed

• Update acknowledgement by @superstar54 in #608
• Add Feature: XAS Plugin by @PNOGillespie in #580
• Include xas yaml in package data by @superstar54 in #609

Full Changelog: v24.04.0a0...v24.04.0a1

v24.04.0a0

What's Changed

• Remove the load_profile warning by move it to front by @unkcpz in #599
• removing force_parity from create_kpoints_from_distance by @AndresOrtegaGuerrero in #598

Full Changelog: v23.10.1...v24.04.0a0

v23.10.2

What's Changed

• Release/23.10.2 by @unkcpz in #600

Full Changelog: v23.10.1...v23.10.2