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Releases: aiidalab/aiidalab-qe

v22.02.0rc0

31 Jan 18:05
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v22.02.0rc0 Pre-release
Pre-release

What's Changed

  • Fix report of nscf k-distance by @unkcpz in #191
  • Limit MPI ranks for projwfc.x and dos.x by @mbercx in #193
  • 🐛 FIX: use primitive structure for PDOS nscf restart by @mbercx in #196

Full Changelog: v22.01.0...v22.02.0rc0

v22.01.0

25 Jan 10:51
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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

08 Nov 16:05
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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

01 Nov 15:08
3c78372
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v21.11.0b1 Pre-release
Pre-release

What's Changed

  • Fix erroneous display in alert message by @mbercx in #147

Full Changelog: v21.10.0b2...v21.11.0b1

v21.10.0b2

29 Oct 17:08
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v21.10.0b2 Pre-release
Pre-release

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

24 Aug 10:24
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v21.08.0b1 Pre-release
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  • Fix issue #101 .
  • Require aiidalab-widgets-base~=1.0rc.

v21.07.0b4

26 Jul 12:40
9472a47
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v21.07.0b4 Pre-release
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  • Prevent app collapse when generating long output.
  • Update dependencies.

v21.07.0b1

14 Jul 11:18
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v21.07.0b1 Pre-release
Pre-release
Drop COD structure importer and move OPTIMADE to 2nd place.

v20.12.0

09 Dec 16:44
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Update metadata requirements to v20.11.2.