Releases: aiidalab/aiidalab-qe
Releases · aiidalab/aiidalab-qe
v23.10.0b0
What's Changed
- Plugin band by @superstar54 in #456
- Advanced override setting unification by @unkcpz in #457
- Add plugin entry point to workchain by @superstar54 in #458
- make pdos a plugin by @superstar54 in #459
- Merge advanced setting by @superstar54 in #461
- move get_configuration_parameters from submission to configuration by @superstar54 in #462
- use get and set for WorkChain settings by @superstar54 in #464
- add get and set for advanced settings by @superstar54 in #465
- use panel for workchain and advanced setting by @superstar54 in #467
- fix result tab by @superstar54 in #468
- Update README.md codecov by @unkcpz in #470
- Use label in WorkChainSelector by @superstar54 in #473
- load_profile explicitly in qe.ipynb by @unkcpz in #471
- fix override in get_panel_value for advanced by @superstar54 in #476
- remove hard coded inputs by @superstar54 in #478
- use uuid for pseudo by @superstar54 in #475
- Adding HTML widget to show the kpoint setting changes by @AndresOrtegaGuerrero in #480
- add test for workchain by @superstar54 in #472
- Fix the incorrect import in main module of codes setup by @unkcpz in #482
- Move docker stack build from docker stack to aiidalab-qe by @unkcpz in #449
- Remove hard coded codes from workflow by @superstar54 in #474
- Move report by @superstar54 in #481
- Allow structures with different periodicity by @AndresOrtegaGuerrero in #479
- Reload GUI parameters by @superstar54 in #485
- update nscf kpoints distance by @AndresOrtegaGuerrero in #446
- Add button to start new workflow by @unkcpz in #494
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #492
- Add clean-up button to control the remote work directory clean by @unkcpz in #497
- Reset GUI by @superstar54 in #489
- check if code is none in workchain by @superstar54 in #505
- fix pseudodojo in report and load_panel_value by @superstar54 in #507
- Fix/remove workchain output by @superstar54 in #510
- add entry point to structure_manager_widget by @superstar54 in #502
- Feature/kill button - adding the kill button on top of NodeTree by @mikibonacci in #500
- add code entry point by @superstar54 in #487
- Fix override by @AndresOrtegaGuerrero in #517
- remove blocker when updating code by @superstar54 in #521
- Bump awb to 2.1.0a0 by @unkcpz in #523
- Correct the regex to get version tag from tag by @unkcpz in #525
New Contributors
- @mikibonacci made their first contribution in #500
Full Changelog: v23.10.0a2...v23.10.0b0
v23.10.0a2
What's Changed
- Feature: Starting Magnetization by @AndresOrtegaGuerrero in #409
- Feature/ Tags editor to define Kinds in StructureData by @AndresOrtegaGuerrero in #410
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #429
- Remove pinning pymatgen by @unkcpz in #431
- QEApp Documentation by @edan-bainglass in #414
- Add doc badge to README.md by @unkcpz in #433
- Doc: using the new propared qe image by @unkcpz in #434
- Add the concurrency setup to CI workflow by @unkcpz in #443
- Support using customize pseudopotential by @unkcpz in #435
- Pseudo setter override pseudos properly by @unkcpz in #445
- increasing the range of the magnetization floattext by @AndresOrtegaGuerrero in #447
- Move to App widget and call from notebook by @unkcpz in #442
- Standardize setting-like widgets with tests by @unkcpz in #451
New Contributors
- @edan-bainglass made their first contribution in #414
Full Changelog: v23.10.0a1...v23.10.0a2
v23.04.6
Full Changelog: v23.04.5...v23.04.6
v23.04.5
What's Changed
Full Changelog: v23.04.4...v23.04.5
v23.10.0a1
What's Changed
- pre-commit: using nbqa for notebook lint by @unkcpz in #396
- seprate workchain selector to be extendable by @unkcpz in #401
- bump to use qe 7.2 from conda-forge by @unkcpz in #404
- Using new bumpver to support backport version release by @unkcpz in #405
- Feature/adv tot charge by @AndresOrtegaGuerrero in #402
- Restrict pydantic to fix testing by @unkcpz in #416
- add PseudoDojo by @superstar54 in #387
- add version when installing pseudo by @superstar54 in #425
- Bump bumpver to 2023.1124 by @unkcpz in #427
New Contributors
- @AndresOrtegaGuerrero made their first contribution in #402
Full Changelog: v23.10.0a0...v23.10.0a1
v23.04.4
Full Changelog: v23.04.3...v23.04.4
v23.04.3
Full Changelog: v23.04.2...v23.04.3
v23.10.0a0
What's Changed
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #378
- 0x1: Move QeAppWorkChain into the workflow module by @unkcpz in #379
- Remove deprecated workchain update instruction by @unkcpz in #389
- bump AWB to released 2.0 by @unkcpz in #394
- Move module imports from init.py of package to app modules by @unkcpz in #393
- ♻️ decouple override settings of builder by @unkcpz in #382
- Fix transfer to final step issue by @unkcpz in #399
Full Changelog: v23.04.1...v23.10.0a0
v23.04.2
What's Changed
Full Changelog: v23.04.1...v23.04.2
v23.04.1
What's Changed
Full Changelog: v23.04.0...v23.04.1