Aiidalab-qe

What's Changed

Highlights

* Compute the Projected Density of States (PDoS) by unkcpz in https://github.com/aiidalab/aiidalab-qe/pull/159
* Show more details about the work chain parameters as part of the workchain selector by unkcpz in https://github.com/aiidalab/aiidalab-qe/pull/176
* Revise and simplify the configuration of computational resources by yakutovicha in https://github.com/aiidalab/aiidalab-qe/pull/178 and mbercx in https://github.com/aiidalab/aiidalab-qe/pull/182

Miscellaneous
* Provide help on the definition of k-points distance value by mbercx in https://github.com/aiidalab/aiidalab-qe/pull/157
* Automatically select code after installation. by csadorf in https://github.com/aiidalab/aiidalab-qe/pull/167
* Update browser window title to human-readable name. by csadorf in https://github.com/aiidalab/aiidalab-qe/pull/186
* Add footer with copyright and version information. by csadorf in https://github.com/aiidalab/aiidalab-qe/pull/187
* Allow manual trigger of code setup after failure. by csadorf in https://github.com/aiidalab/aiidalab-qe/pull/189

Internal
* CI: Automate release by csadorf in https://github.com/aiidalab/aiidalab-qe/pull/166
* Docs: Document the workchain package development and update procedure by csadorf in https://github.com/aiidalab/aiidalab-qe/pull/170

New Contributors
* unkcpz made their first contribution in https://github.com/aiidalab/aiidalab-qe/pull/159

**Full Changelog**: https://github.com/aiidalab/aiidalab-qe/compare/v21.11.0...v22.01.0

What's Changed

* Improve the (semi-automated) resource selection by csadorf in https://github.com/aiidalab/aiidalab-qe/pull/96
* Use the MaterialsCloud BandsPlot widget to plot bands. by csadorf in https://github.com/aiidalab/aiidalab-qe/pull/119
* Automatically install missing pseudo potentials on app start by csadorf in https://github.com/aiidalab/aiidalab-qe/pull/136 and yakutovicha in https://github.com/aiidalab/aiidalab-qe/pull/143
* Fix the `kpoints_distance` overrides by mbercx in https://github.com/aiidalab/aiidalab-qe/pull/98
* Block submission in for work chain settings that would not run anything. by csadorf in https://github.com/aiidalab/aiidalab-qe/pull/139
* Remove "Store in AiiDA" button from the structure selection step. by yakutovicha in https://github.com/aiidalab/aiidalab-qe/pull/140
* Block non-3D structures by mbercx in https://github.com/aiidalab/aiidalab-qe/pull/137
* Revise the LogOutputWidget by csadorf in https://github.com/aiidalab/aiidalab-qe/pull/138
* Provide better feedback about failed work chains and expose all input and output data as downloadable archive file by mbercx in https://github.com/aiidalab/aiidalab-qe/pull/141
* Automatically setup Quantum ESPRESSO on localhost if not present by csadorf in https://github.com/aiidalab/aiidalab-qe/pull/142
* Provide user feedback on why a submission is blocked. by csadorf in https://github.com/aiidalab/aiidalab-qe/pull/144

**Full Changelog**: https://github.com/aiidalab/aiidalab-qe/compare/v20.12.0...v21.11.0

What's Changed
* Fix erroneous `display` in alert message by mbercx in https://github.com/aiidalab/aiidalab-qe/pull/147

**Full Changelog**: https://github.com/aiidalab/aiidalab-qe/compare/v21.10.0b2...v21.11.0b1

What's Changed
* Feature/pseudopotential install flow by csadorf in https://github.com/aiidalab/aiidalab-qe/pull/136
* Pseudos install fix. by yakutovicha in https://github.com/aiidalab/aiidalab-qe/pull/143
* 🐛 FIX: `kpoints_distance` overrides by mbercx in https://github.com/aiidalab/aiidalab-qe/pull/98
* Block submission in for work chain settings that would not run anything. by csadorf in https://github.com/aiidalab/aiidalab-qe/pull/139
* Remove "Store in AiiDA" button from the structure selection step. by yakutovicha in https://github.com/aiidalab/aiidalab-qe/pull/140
* 👌 IMPROVE: Block non-3D structures by mbercx in https://github.com/aiidalab/aiidalab-qe/pull/137
* Revise the LogOutputWidget by csadorf in https://github.com/aiidalab/aiidalab-qe/pull/138
* ✨NEW: Add workflow output by mbercx in https://github.com/aiidalab/aiidalab-qe/pull/141
* Automatically setup QE on localhost if not present by csadorf in https://github.com/aiidalab/aiidalab-qe/pull/142
* Provide user feedback on why the submission is blocked. by csadorf in https://github.com/aiidalab/aiidalab-qe/pull/144


**Full Changelog**: https://github.com/aiidalab/aiidalab-qe/compare/v21.10.0b1...v21.10.0b2

- Fix issue 101 .
- Require aiidalab-widgets-base~=1.0rc.

- Prevent app collapse when generating long output.
- Update dependencies.