Release v2.2.2

What's Changed

• Fix handling of default computer in ComputationalResourcesDatabaseWidget by @yakutovicha in #601

Full Changelog: v2.2.1...v2.2.2

Release v2.2.1

What's Changed

This is a purely bugfix release.

• remove underscore in function call by @AndresOrtegaGuerrero in #597
• Run test publish workflow on push to release/ branches by @danielhollas in #594

Full Changelog: v2.2.0...v2.2.1

Release v2.2.0

What's Changed

New features

• Build NodeTree on demand by @superstar54 in #583
• Allow registering different viewers for different WorkChains. by @superstar54 in #541

Breaking changes

• Move optimade dependency as extra dependency by @unkcpz in #554
• Drop support for py38 by @unkcpz in #557

Bug fixes

• Fix download of binary files in FolderDataViewer by @danielhollas in #579
• mimic the behavior of nglview and update the cell and positions by @superstar54 in #576

Devops

• Update dev dependencies by @unkcpz in #556
• Remove deprecated load_documentation_profile for doc build by @unkcpz in #555
• Add test to latest and oldest supported aiida-core by @unkcpz in #558
• Replace optimade-client with ipyoptimade by @unkcpz in #553
• Add Dependabot config for updating GHAs by @danielhollas in #560
• Bump the gha-dependencies group with 6 updates by @dependabot in #561
• Remove obsolete files by @danielhollas in #562
• Use Ruff by @danielhollas in #566
• CI: Add CODECOV_TOKEN secret by @danielhollas in #569
• New release workflow by @danielhollas in #570
• Only trigger publish on release.published event by @danielhollas in #572
• CI: Use uv installer instead of pip (take 2) by @danielhollas in #578
• Bump uv + minor CI cleanups by @danielhollas in #573
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #580
• Add pandas as direct dependency by @danielhollas in #589

New Contributors

• @dependabot made their first contribution in #561

Full Changelog: v2.1.0...v2.2.0

Release v2.2.0a1

What's Changed

Bugfixes 🐛

• Fix download of binary files in FolderDataViewer by @danielhollas in #579

Dev 🚧

• Only trigger publish on release.published event by @danielhollas in #572
• CI: Use uv installer instead of pip (take 2) by @danielhollas in #578
• Bump uv + minor CI cleanups by @danielhollas in #573
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #580

Full Changelog: v2.2.0a0...v2.2.0a1

Release v2.2.0a0

What's Changed

Breaking changes

• Drop support for py38 by @unkcpz in #557
• Move optimade dependency as extra dependency by @unkcpz in #554
• Replace optimade-client with ipyoptimade by @unkcpz in #553

Dev

• Update dev dependencies by @unkcpz in #556
• Remove deprecated load_documentation_profile for doc build by @unkcpz in #555
• Add test to latest and oldest supported aiida-core by @unkcpz in #558
• Add Dependabot config for updating GHAs by @danielhollas in #560
• Bump the gha-dependencies group with 6 updates by @dependabot in #561
• Remove obsolete files by @danielhollas in #562
• Use Ruff by @danielhollas in #566
• CI: Add CODECOV_TOKEN secret by @danielhollas in #569
• New release workflow by @danielhollas in #570

New Contributors

• @dependabot made their first contribution in #561

Full Changelog: v2.1.0...v2.2.0a0

v2.1.0

What's Changed

New features and improvements 🔨

• Implement viewer representations by @cpignedoli in #373
• Enhance cell editor by @superstar54 in #372
• Draw bonds computed by ASE by @yakutovicha in #535
• allow structures with different periodicity, add periodicity by @AndresOrtegaGuerrero in #488
• StructureViewer: Print 3 decimal places for distance and angles by @danielhollas in #495
• Structure download section: add extxyz and xsf formats by @yakutovicha in #501
• SmilesWidget: Canonicalize SMILES code by @danielhollas in #507
• Improve generation of tough SMILES by @danielhollas in #517
• Template resources setting by @unkcpz in #511
• App loading speed improvements:
  • Lazy import optimade_client by @danielhollas in #496
  • Bump traitlets to v5.9 by @danielhollas in #526

Bug fixes 🐛

• Computer setup: Fix core.local transport by @danielhollas in #502
• CompResourcesWidget: do not raise when computer test fails by @yakutovicha in #506
• Fix .ssh/config file not being closed by @danielhollas in #513
• Fix threading issue when accessing user instance in _get_codes of ComputationalResourceWidgets by @unkcpz in #543

Documentation 📝

• DOC: re-strucuture the doc folder by @unkcpz in #514
• Extend documentation for the viewers module. by @yakutovicha in #515

Devops

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #494
• Bump scikit-learn by @danielhollas in #498
• Make notebook tests less flaky by @danielhollas in #497
• Add the concurrency setup to CI workflow by @unkcpz in #503
• Remove leftover load profile by @unkcpz in #481
• StructureViewer Download tab: pass file format explicitly by @danielhollas in #504
• Get rid of deprecation warnings in computational_resources.py by @danielhollas in #508
• Fix Warning coming from ProcessFollowerWidget by @danielhollas in #512
• Remove openbabel dependency by @danielhollas in #518
• Use mock home and monkeypatch ssh parser for ssh config testing by @unkcpz in #523
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #520
• Remove warnings in unit tests by @danielhollas in #509
• Fix/xx/increase timeout of di test by @unkcpz in #529
• Fix failed tests of resource setup after the resource database updated by @unkcpz in #538
• Add timeout to cod query test to avoid test hang by @unkcpz in #536
• Use GHCR image to avoid dockerhub pull rate limit by @unkcpz in #539
• Allow set key_filename/key_policy in computer configure by @unkcpz in #537
• Fix failed resources widget by @unkcpz in #544
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #546

Full Changelog: v2.0.1...v2.1.0

v2.1.0rc0

What's Changed

• Draw bonds computed by ASE by @yakutovicha in #535

Full Changelog: v2.1.0b1...v2.1.0rc0

v2.1.0b1

What's Changed

• Bump traitlets to v5.9 by @danielhollas in #526
• Fix the fail tests of resource setup after the resource database updated by @unkcpz in #538
• Add timeout to cod query test to avoid test hang by @unkcpz in #536
• Use GHCR image to avoid dockerhub pull rate limit by @unkcpz in #539
• Allow set key_filename/key_policy in computer configure by @unkcpz in #537

Full Changelog: v2.1.0b0...v2.1.0b1

v2.1.0b0

What's Changed

• Extend documentation for the viewers module. by @yakutovicha in #515
• Implement viewer representations by @cpignedoli in #373
• Enhance cell editor by @superstar54 in #372

Full Changelog: v2.1.0a0...v2.1.0b0

v2.1.0a0

What's Changed

• StructureViewer: Print 3 decimal places for distance and angles by @danielhollas in #495
• allow structures with different periodicity, add periodicity by @AndresOrtegaGuerrero in #488
• Bump scikit-learn by @danielhollas in #498
• Make notebook tests less flaky by @danielhollas in #497
• Lazy import optimade_client by @danielhollas in #496
• Structure download section: add extxyz and xsf formats by @yakutovicha in #501
• Add the concurrency setup to CI workflow by @unkcpz in #503
• Remove leftover load profile by @unkcpz in #481
• StructureViewer Download tab: pass file format explicitly by @danielhollas in #504
• Get rid of deprecation warnings in computational_resources.py by @danielhollas in #508
• Computer setup: Fix core.local transport by @danielhollas in #502
• SmilesWidget: Canonicalize SMILES code by @danielhollas in #507
• CompResourcesWidget: do not raise when computer test fails by @yakutovicha in #506
• Fix Warning coming from ProcessFollowerWidget by @danielhollas in #512
• DOC: re-strucuture the doc folder by @unkcpz in #514
• Fix .ssh/config file not being closed by @danielhollas in #513
• Improve generation of tough SMILES by @danielhollas in #517
• Remove openbabel dependency by @danielhollas in #518
• Use mock home and monkeypatch ssh parser for ssh config testing by @unkcpz in #523
• Remove warnings in unit tests by @danielhollas in #509
• Fix/xx/increase timeout of di test by @unkcpz in #529
• Template resources setting by @unkcpz in #511

Full Changelog: v2.0.1...v2.1.0a0