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
• 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
• 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
• 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 by @edan-bainglass in #802
• 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 @superstar54 in #1091
• Use try/except to catch error by @superstar54 in #917
• Add schema.json to package data by @edan-bainglass in #1093
• Handle cpu and memory check gracefully by @superstar54 in #1094
• Bump version v24.10.0a6 -> v24.10.0a7 by @superstar54 in #1095
• Adding widget to control aspect ratio of plot by @AndresOrtegaGuerrero in #1098
• UV_CACHE_DIR need do be the ARG for stage3 build by @unkcpz in #1099
• Add guards on null active eigenvalues by @edan-bainglass in #1102
• Synchronize spin_orbit on process load by @edan-bainglass in #1104
• Support building and publishing to PYPI by @superstar54 in #1101
• fix: enable running image on Renku by @olevski in #1105
• Increase the limit for adding Tags by @AndresOrtegaGuerrero in #1106
• Bump aiida_quantumespresso from 4.7 to 4.8 by @AndresOrtegaGuerrero in #1107
• Clarify raw data / archive download message by @edan-bainglass in #1116
• Upgrade QE to 7.4 in docker image by @superstar54 in #1119
• Fix loader margins by @edan-bainglass in #1123
• Correct observation order of code selection by @edan-bainglass in #1121
• Adding pencil decomposition for dos.x by default by @mikibonacci in #1125
• Use the XPS plugin from aiida-qe-xspec by @superstar54 in #1127
• Update home app container by @edan-bainglass in #1124
• Apply consistent headers/titles across all notebooks by @edan-bainglass in #1128
• Implement example archive importer by @edan-bainglass in #1126
• Fix nglview not show by @superstar54 in #1130
• Move resetting of spin_orbit to the basic settings model by @edan-bainglass in #1132
• Discard capturing of loaded stylesheets by @edan-bainglass in #1134
• Apply button color class to LinkButton widget, not its internal anchor tag by @edan-bainglass in #1135
• Bump QE plugin to 4.9 by @AndresOrtegaGuerrero in #1137
• Make pseudopotential subsection title consistent by @edan-bainglass in #1136
• Implement logging widget (mostly for devs) by @edan-bainglass in #1133
• XAS: Migrate XAS App to New Repository by @PNOGillespie in #1139
• adding shakenbreak editor by @AndresOrtegaGuerrero in #1141
• Tetrahedra occupation for molecules by @AndresOrtegaGuerrero in #1140
• Archive importer now using tags by @edan-bainglass in #1144
• Bump aiidalab-widgets-base dependency by @yakutovicha in #1146
• Support nested dependency by @superstar54 in #1147
• Using tetrahedra_lin is gaussian smearing is used by @AndresOrtegaGuerrero in #1149
• Plot multiple bands and add wannier90 plugin by @superstar54 in #1143
• Register the HP plugin by @superstar54 in #1153
• Pin plotly version by @superstar54 in #1156
• Add information about magnetism feature limitations for insulators by @edan-bainglass in #1157
• Add link button to examples notebook by @edan-bainglass in #1158
• Use AWB's AiidaNodeViewWidget to handle node views by @edan-bainglass in #1161
• Pop relax port if not relaxation by @superstar54 in #1163
• Remove aiida-qe-xspec by @superstar54 in #1167
• Rename reference to local config file by @edan-bainglass in #1162
• Improve status panel behavior by @edan-bainglass in #1166
• Fix LinkButton styles by @edan-bainglass in #1170
• Implement consistent step blocker system by @edan-bainglass in #1171
• Drop support for aiida-core < 2.5 by @edan-bainglass in #1179
• Improve simplified process tree by @edan-bainglass in #1174
• Hubbard: change int values of eigenvalues to float by @AndresOrtegaGuerrero in #1178
• Allow setting bands name and color by @superstar54 in #1175
• Fix properties in HasProcess by @superstar54 in #1180
• Cache node per thread to reduce DB calls by @edan-bainglass in #1183
• Make workflow status more clear/accurate by @edan-bainglass in #1184
• Upgrade the AiiDAlab full stack to 2025.1026 by @superstar54 in #1185
• Add a delay when testing tree monitor updates by @edan-bainglass in #1187
• Codify state icons in a separate module by @edan-bainglass in #1186
• Total Magnetization in Advanced by @AndresOrtegaGuerrero in #1189
• Bump AWB version to 2.4 by @edan-bainglass in #1188
• Bump version v24.10.0a7 -> v24.10.0a8 by @superstar54 in #1190
• Change UI for energy thresholds to per atom by @edan-bainglass in #1195
• Label the computer as localhost in the Docker image by @superstar54 in #1192
• Add status field to the plugin entry to show the maturity or release stage of the plugin by @superstar54 in #1196
• Add missing in-app-guides hook in results panel by @edan-bainglass in #1202
• Fix the requires_aiidalab_qe. by @superstar54 in #1203
• changing phonon and muon versions in plugin_list. by @mikibonacci in #1200

New Contributors

• @olevski made their first contribution in #1105

Full Changelog: v24.04.0...v25.03.0