v24.10.0a7

What's Changed

• Bump version v24.10.0a3 -> v24.10.0a4 by @superstar54 in #932
• Fix code_widget_class for PW by @superstar54 in #938
• Resource setting tabs by @superstar54 in #939
• Add DOME 4.0 to the acknowledgement by @superstar54 in #943
• set condition for update label if SOC if False by @AndresOrtegaGuerrero in #940
• Bandswidget refactoring by @AndresOrtegaGuerrero in #941
• changing the labels of periodicity widget by @AndresOrtegaGuerrero in #933
• Chaning pdos control labels by @AndresOrtegaGuerrero in #949
• Add layer of abstraction in Panel classes by @edan-bainglass in #945
• adding spin-orbit coupling to process label by @AndresOrtegaGuerrero in #954
• PBEsol as default for SOC by @AndresOrtegaGuerrero in #951
• modifications to the EditStructureData Widgets by @AndresOrtegaGuerrero in #956
• removing extran note caption by @AndresOrtegaGuerrero in #958
• setting periodicity options to the mapping by @AndresOrtegaGuerrero in #960
• adding a widget to control DeltaE in PDOS plugin by @AndresOrtegaGuerrero in #966
• upgrade qe-plugin , include nbands_factor to PdosWorkChain by @AndresOrtegaGuerrero in #965
• Add missing features in resource settings tabs by @edan-bainglass in #946
• Fix process-node-related bugs by @edan-bainglass in #967
• Implement path for in-app guides by @edan-bainglass in #763
• Move spin orbit to basic settings by @edan-bainglass in #984
• Do not set nbnd for pdos workchain by @superstar54 in #1000
• Redesign the app's container in aiidalab home by @edan-bainglass in #985
• Rename job history and convert the button to a link to a new tab by @superstar54 in #995
• Fixing the estimation of available cpus for a machine (localhost) by @mikibonacci in #971
• Adding warning message for demo server by @mikibonacci in #975
• Adding more details on how we computed the min cpus by @mikibonacci in #972
• Redesign status and results step by @edan-bainglass in #978
• Add icon links in docs to website and repo by @edan-bainglass in #1008
• Improve calculation history page by @superstar54 in #1002
• Clean up app wrapper MVC by @edan-bainglass in #1009
• increase fat bands slider max to 5.0 eV by @AndresOrtegaGuerrero in #1016
• using a center layout for the widget BandsPdosWidget by @AndresOrtegaGuerrero in #1017
• Move new calculation button to top-level controls by @edan-bainglass in #1010
• Implement missing-info warnings by @edan-bainglass in #1004
• Default workdir clean on demo server by @edan-bainglass in #1007
• Provide categorized example structures. by @superstar54 in #1019
• Set fat_bands=True when FatBands is required by @AndresOrtegaGuerrero in #1023
• ommiting 0.0 values for hubbard by @AndresOrtegaGuerrero in #1029
• Install aiida-pseudos from repo to avoid download issue by @superstar54 in #1028
• switch on the -pd option for pw code by @superstar54 in #1025
• Fix safari pop-up issue with new LinkButton widget by @edan-bainglass in #1011
• Clean up panel classes by @edan-bainglass in #1014
• Implement constant but relaxation-dependent structure results panel by @edan-bainglass in #1015
• Replace DependentStep mixin with proper QeWizardStep MVC classes by @edan-bainglass in #1032
• adding a center_layout to get the plot centered by @AndresOrtegaGuerrero in #1036
• Replace advanced settings override checkbox with a reset button by @edan-bainglass in #1012
• Sentence-case by @edan-bainglass in #1034
• Change select periodicity description to apply by @AndresOrtegaGuerrero in #1043
• Fix sentence case issues by @edan-bainglass in #1040
• Implement state-dependent accordion background colors by @edan-bainglass in #1038
• Redesign summary view by @edan-bainglass in #1044
• Unify electronic structure result panels by @edan-bainglass in #1039
• Check for null exit status by @edan-bainglass in #1047
• Add initial structure pk to summary by @edan-bainglass in #1051
• Generalize summary generation by @edan-bainglass in #1054
• Fix pymatgen dependency by @edan-bainglass in #1057
• Adding a download image button for different formats by @AndresOrtegaGuerrero in #1056
• Handle space/point-group correctly by @edan-bainglass in #1055
• Splitting AddingTag and Periodicity editors by @AndresOrtegaGuerrero in #1060
• Adding effect of selecting the table from the structure widget by @AndresOrtegaGuerrero in #1061
• Update download AiiDA data notebook by @edan-bainglass in #1065
• Adding relax max_step widget by @AndresOrtegaGuerrero in #1063
• Add info relaxed structure results tab by @AndresOrtegaGuerrero in #1066
• Synchronize TableWidget row selection by @AndresOrtegaGuerrero in #1067
• Add XPS resource by @superstar54 in #1071
• Use plugin utility to set default starting magnetization by @edan-bainglass in #1041
• Remove empty namespace from builder by @superstar54 in #1073
• use table_widget by @superstar54 in #1068
• Shuffle results panel top-level tabs and update default selection by @edan-bainglass in #1076
• Implement structure view toggle by @edan-bainglass in #1074
• Group bands by angular momentum by default by @edan-bainglass in #1078
• Spruce up advanced panel styling by @edan-bainglass in #1075
• Translate waiting workflow state to running by @edan-bainglass in #1077
• Explicitly state Sphinx configuration path by @edan-bainglass in #1080
• Set full width for plugin management page by @superstar54 in #1081
• Update guides by @edan-bainglass in #1035
• Utilize external resource setup notebook for code management by @edan-bainglass in #986
• Fix rendering logic of results panel controls by @edan-bainglass in #1082
• Use backwards compatible methods to extract output parameters by @edan-bainglass in #1083
• Add formula to structure results view by @edan-bainglass in #1084
• Humanized process status view by @edan-bainglass in #1048
• Unpin pymatgen by @edan-bainglass in #1086
• Fix process tree issues by @edan-bainglass in #1087
• Upgrade full-stack image to 2025.1025 by @superstar54 in #1088
• Bump version v24.10.0a4 -> v24.10.0a5 by @superstar54 in #1089
• Bump AWB version to 2.3.0a3 by @edan-bainglass in #1090
• Bump version v24.10.0a5 -> v24.10.0a6 by @sup...

v24.10.0a4

What's Changed

• Bump version v24.10.0a2 -> v24.10.0a3 by @mikibonacci in #913
• Fixing the structure optimized info in the workflow summary by @mikibonacci in #882
• fixing the download of a single QeAppWorkChain by @mikibonacci in #915
• Store already added node viewer and load it when needed by @superstar54 in #921
• Restore update results button functionality by @edan-bainglass in #924
• Implementing lazy-loading and MVC by @edan-bainglass in #802

Full Changelog: v24.10.0a3...v24.10.0a4

v24.10.0a3

What's Changed

• Bump version v24.10.0a1 -> v24.10.0a2 by @superstar54 in #871
• Fixing the bug in the plugins installation by @mikibonacci in #880
• Latest aiidalab-qe-vibroscopy version supported. by @mikibonacci in #884
• Update plugins.yaml by @mikibonacci in #885
• increasing fat_bands_slide/ removing spline by @AndresOrtegaGuerrero in #883
• removing nan from properties query by @AndresOrtegaGuerrero in #906
• Layout axes remain the same after update_plot methods is called by @AndresOrtegaGuerrero in #904
• using ui_parameters to set the report by @AndresOrtegaGuerrero in #910
• XAS: Move Startup Logic to _update_structure() by @PNOGillespie in #806
• XAS: Fix Conflict Between tot_charge Override and CH Protocol by @PNOGillespie in #809

Full Changelog: v24.10.0a2...v24.10.0a3

v24.10.0a2

What's Changed

• Remove arm64 build by @danielhollas in #776
• Fix Docker build on main branch by @danielhollas in #779
• Bump idna from 3.4 to 3.7 in /docs by @dependabot in #672
• Bump urllib3 from 2.0.3 to 2.0.7 in /docs by @dependabot in #684
• Bump requests from 2.31.0 to 2.32.0 in /docs by @dependabot in #741
• Bump jinja2 from 3.1.2 to 3.1.4 in /docs by @dependabot in #722
• Bump certifi from 2023.5.7 to 2023.7.22 in /docs by @dependabot in #686
• Bump certifi from 2023.5.7 to 2024.7.4 in /docs by @dependabot in #767
• Bump zipp from 3.17.0 to 3.19.1 in /docs by @dependabot in #771
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #759
• Print container logs if service fails to start by @danielhollas in #782
• Move QE conda install into separate stage by @danielhollas in #783
• Support QE conda env in /opt/conda by @danielhollas in #784
• Archive home directory using multi-stage build by @danielhollas in #781
• Fix integration tests for PRs from forks by @danielhollas in #780
• Adopt more ruff rules to align with AWB codebase by @danielhollas in #785
• Slim image without fix-permissions on CONDA_DIR by @unkcpz in #790
• Code/Pseudos setup: Separate frontend from backend by @danielhollas in #796
• XAS/XPS: Fix Bug Caused by VdW Module by @PNOGillespie in #786
• Test with aiida-core=2.6.1 and python 3.11 by @danielhollas in #760
• Bump urllib3 from 2.0.7 to 2.2.2 in /docs by @dependabot in #788
• Reorganize static folder and add pre-loaded stylesheets by @edan-bainglass in #772
• Redesign header with logo, toggled info sections, etc. by @edan-bainglass in #751
• Update full-stack image version - aiida v2.6 by @danielhollas in #801
• Electron MaxStep Widget by @AndresOrtegaGuerrero in #800
• Add slider to adjust fat bands width by @t-reents in #808
• removing text 3D structures only by @AndresOrtegaGuerrero in #828
• Updating bandspdos widget by @AndresOrtegaGuerrero in #831
• Feature/degauss widget pdos tab by @AndresOrtegaGuerrero in #833
• Improvement/process labels by @mikibonacci in #836
• improving description text in widget by @AndresOrtegaGuerrero in #837
• adding ProjwfcBandWorkchain by @AndresOrtegaGuerrero in #787
• Feature/clean button by @mikibonacci in #838
• Improvement/bandswidget sizewarning by @AndresOrtegaGuerrero in #839
• Feature/handling molecules by @AndresOrtegaGuerrero in #834
• update labels for fat_bands by @AndresOrtegaGuerrero in #842
• Backward compatibility issue by @mikibonacci in #847
• Features/warning long calc by @mikibonacci in #840
• Trigger the update of node view by @superstar54 in #844
• Fix/638/remove job selection by @superstar54 in #849
• changing guide button label and layout by @AndresOrtegaGuerrero in #851
• Updating vibro plugin version support by @mikibonacci in #852
• allows fermi_energy to be zero by @AndresOrtegaGuerrero in #856
• Hq as light scheduler by @unkcpz in #795
• Optimizing process labels by @mikibonacci in #861
• Update job history link from home page by @superstar54 in #867
• Adding the download button for QeAppWorkChains. by @mikibonacci in #850
• Add button to trigger the update of the results tabs. by @superstar54 in #868
• Improving plugins list page and plugins description by @mikibonacci in #870
• Improved warning messages by @mikibonacci in #862

New Contributors

• @dependabot made their first contribution in #672

Full Changelog: v24.10.0a1...v24.10.0a2

v24.10.0a1

What's Changed

• Bump version v24.04.0rc3 -> v24.04.0 by @superstar54 in #721
• add blogs section and release_202404 by @superstar54 in #676
• cleaning 2D path logic by @AndresOrtegaGuerrero in #725
• Bump version v24.04.0 -> v24.10.0a0 by @superstar54 in #728
• Explicitly pinning down the full-stack image version for qe image by @unkcpz in #729
• Install plugin with --user option for persistence by @superstar54 in #744
• Feature Spin-Orbit coupling by @AndresOrtegaGuerrero in #708
• Adding the max_wallclock_seconds setting by @mikibonacci in #743
• CI: Use uv for installing deps by @danielhollas in #752
• Deleting the diamond.cif file by @mikibonacci in #757
• Feature/post install plugins by @mikibonacci in #755
• Use uv to install deps during docker build by @danielhollas in #761
• Bump version v24.10.0a0 -> v24.10.0a1 by @mikibonacci in #770

Full Changelog: v24.04.0...v24.10.0a1

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