v0.2.4

What's Changed

Features

• Include conformer cross-sections in TSV download by @danielhollas in #237
• Basic Wigner sampling CLI by @danielhollas in #231

Devops

• Update ruff to 0.2.0 by @danielhollas in #232

• Bump the gha-dependencies group with 4 updates by @dependabot in #233

Full Changelog: v0.2.3...v0.2.4

v0.2.3

What's Changed

• Support SOS-MP2 and SCS-MP2 by @danielhollas in #218
• Add readthedocs and mkdocs config and docs stubs by @danielhollas in #220
• Install xtb and OpenMPI during app installation by @danielhollas in #221
• Update linters by @danielhollas in #225
• Skip no-commit-to-branch hook in CI by @danielhollas in #226
• Isort lint by @danielhollas in #227
• Enable pylint and pylint refactor rules by @danielhollas in #228
• Fix spectrum weighting for MD-sampled geometries by @danielhollas in #229

Full Changelog: v0.2.2...v0.2.3

v0.2.2

What's Changed

• Fix MP2 opt in Optimization app by @danielhollas in #210
• Fixed typo in README.md by @yoricklassmann in #214
• Call load_profile in notebooks, don't rely on AWB by @danielhollas in #215
• Delayed loading of WorkChain selector widget by @danielhollas in #216
• Disallow Wigner sampling with EOM-CCSD by @danielhollas in #217

New Contributors

• @yoricklassmann made their first contribution in #214

Full Changelog: v0.2.1...v0.2.2

v0.2.1

What's Changed

• Add photolysis rate widget by @danielhollas in #195
• PhotolysisWidget: Minor cleanup by @danielhollas in #196
• Remove disabled 2DDensity plot by @danielhollas in #197
• PhotolysisWidget: Use enum for flux type by @danielhollas in #198
• Spectrum fixes by @danielhollas in #199
• Do not show calcfunctions in workflow tree by @danielhollas in #200
• Thin OrcaExcitationWorkChain by @danielhollas in #204
• Implement worklow status bar properly by @danielhollas in #206
• SpectrumWidget: Fix stick spectrum by @danielhollas in #208
• Photolysis rate validation by @danielhollas in #209

Full Changelog: v0.2.0...v0.2.1

v0.2.0

What's Changed

• Improve workchain selector header by @danielhollas in #194

Full Changelog: v0.2.0a4...v0.2.0

v0.2.0a4

What's Changed

• Fix spectrum in nanometers in multiple conformers by @danielhollas in #188
• Always allow resetting the widgets by @danielhollas in #189
• Reorganize workflows by @danielhollas in #192
• GHA: Release notes by @danielhollas in #193

Full Changelog: https://github.com/ispg-group/aiidalab-ispg/commits/v0.2.0a4