Releases: aiidalab/aiidalab-qe
Releases · aiidalab/aiidalab-qe
v22.02.0rc0
v22.01.0
What's Changed
Highlights
- Compute the Projected Density of States (PDoS) by @unkcpz in #159
- Show more details about the work chain parameters as part of the workchain selector by @unkcpz in #176
- Revise and simplify the configuration of computational resources by @yakutovicha in #178 and @mbercx in #182
Miscellaneous
- Provide help on the definition of k-points distance value by @mbercx in #157
- Automatically select code after installation. by @csadorf in #167
- Update browser window title to human-readable name. by @csadorf in #186
- Add footer with copyright and version information. by @csadorf in #187
- Allow manual trigger of code setup after failure. by @csadorf in #189
Internal
- CI: Automate release by @csadorf in #166
- Docs: Document the workchain package development and update procedure by @csadorf in #170
New Contributors
Full Changelog: v21.11.0...v22.01.0
v21.11.0
What's Changed
- Improve the (semi-automated) resource selection by @csadorf in #96
- Use the MaterialsCloud BandsPlot widget to plot bands. by @csadorf in #119
- Automatically install missing pseudo potentials on app start by @csadorf in #136 and @yakutovicha in #143
- Fix the
kpoints_distance
overrides by @mbercx in #98 - Block submission in for work chain settings that would not run anything. by @csadorf in #139
- Remove "Store in AiiDA" button from the structure selection step. by @yakutovicha in #140
- Block non-3D structures by @mbercx in #137
- Revise the LogOutputWidget by @csadorf in #138
- Provide better feedback about failed work chains and expose all input and output data as downloadable archive file by @mbercx in #141
- Automatically setup Quantum ESPRESSO on localhost if not present by @csadorf in #142
- Provide user feedback on why a submission is blocked. by @csadorf in #144
Full Changelog: v20.12.0...v21.11.0
v21.11.0b1
What's Changed
Full Changelog: v21.10.0b2...v21.11.0b1
v21.10.0b2
What's Changed
- Feature/pseudopotential install flow by @csadorf in #136
- Pseudos install fix. by @yakutovicha in #143
- 🐛 FIX:
kpoints_distance
overrides by @mbercx in #98 - Block submission in for work chain settings that would not run anything. by @csadorf in #139
- Remove "Store in AiiDA" button from the structure selection step. by @yakutovicha in #140
- 👌 IMPROVE: Block non-3D structures by @mbercx in #137
- Revise the LogOutputWidget by @csadorf in #138
- ✨NEW: Add workflow output by @mbercx in #141
- Automatically setup QE on localhost if not present by @csadorf in #142
- Provide user feedback on why the submission is blocked. by @csadorf in #144
Full Changelog: v21.10.0b1...v21.10.0b2
v21.08.0b1
- Fix issue #101 .
- Require aiidalab-widgets-base~=1.0rc.
v21.07.0b4
- Prevent app collapse when generating long output.
- Update dependencies.
v21.07.0b1
Drop COD structure importer and move OPTIMADE to 2nd place.