v22.09.1

What's Changed

• Change spin/electronic type setting to toggle by @unkcpz in #297
• bump aiidalab-widgets-base version to 1.4.0 by @unkcpz in #292

Full Changelog: v22.09.0...v22.09.1

v22.09.0

What's Changed

• Move cell tab to front in structure viewer by @unkcpz in #265
• Not pop run_bands/pdos from builder parameters by @unkcpz in #276
• Fail if process exits with non-zero status by @danielhollas in #270
• CalcJobOutputFollower: Fetch retrieved output file if available by @danielhollas in #269
• Text review and update by @unkcpz in #281
• More text and typo fixes by @unkcpz in #296
• bump conda installed qe version to latest 7.0 by @unkcpz in #285

New Contributors

• @danielhollas made their first contribution in #270

Full Changelog: v22.08.0...v22.09.0

v22.08.0

What's Changed

• Refactor installation routines and allow to run them from the CLI. by @csadorf in #251
• qeapp.yml install as package_data by @unkcpz in #256
• Fix: Pure relaxation fails by @unkcpz in #260
• Set installed traitlets of pseudo/qe install widget when it's done by @unkcpz in #262

Full Changelog: v22.07.0...v22.08.0

v22.07.0

What's Changed

• Add basic structure editor to the app. by @yakutovicha in #216
• aiidalab-registry expect list for categories in setup.cfg by @unkcpz in #232
• Fix: Leftover reset of input_structure in ConfigureStep by @unkcpz in #212
• Fix SubmitQeAppWorkChainStep's process trait update. by @yakutovicha in #235

Full Changelog: v22.05.0...v22.07.0

v22.05.0

What's Changed

• Revert "fix: downstream ci" by @unkcpz in #224
• Fix downstream CI and add manually triggered downstream CI test by @unkcpz in #223
• Bumpver aiidalab-base-widget to 1.3.3 by @unkcpz in #227

Full Changelog: v22.04.0...v22.05.0

v22.04.0

What's Changed

• FIX: Running PDOS for spin-polarised system by @mbercx in #206
• Add select from Example structures widget back by @unkcpz in #215

Full Changelog: v22.03.1...v22.04.0

v22.03.1

What's Changed

• DOC: no need to use edit mode even for developer by @unkcpz in #209
• Deps: update widget-bandsplot to 0.2.8 by @unkcpz in #213

Full Changelog: v22.03.0...v22.03.1

v22.03.0

What's Changed

• FIX: Reporting when only PDOS is calculated by @mbercx in #207
• Add smearing width and type set by @unkcpz in #158

Full Changelog: v22.02.0...v22.03.0

v22.02.0

What's Changed

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

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

v22.02.0rc0

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