v0.4.1

Full Changelog: v0.4.0...v0.4.1

v0.4.0

What's Changed

• Update WorkGraph v0.6.0 by @MM0hsin in #204
• Fix high throughput geomopt example by @ElliottKasoar in #210
• Use uv build and fix contents by @ElliottKasoar in #211
• Fix setting version by @ElliottKasoar in #208
• Update pytest fixtures by @MM0hsin in #179
• Update janus-core by @ElliottKasoar in #219
• Add calc kwargs input by @ElliottKasoar in #220
• Add summary file to input and output spec by @ElliottKasoar in #222
• Update documentation by @ElliottKasoar in #223
• Fix docstring typos and old type hints by @ElliottKasoar in #226
• Update example submission script by @ElliottKasoar in #227
• Update aiida-workgraph by @ElliottKasoar in #232
• Replace opt_kwargs with minimize_kwargs by @MM0hsin in #180
• Add contribution guidelines by @ElliottKasoar in #233
• Make command line args conversion a function by @oerc0122 in #225
• Add workgraph tutorial for combining calculations by @MM0hsin in #213
• Fix parsing error with yaml file by @MM0hsin in #238
• Update aiida workgraph dependency by @ElliottKasoar in #245
• Update profile setup in computer setup notebook by @MM0hsin in #242
• #229 pressure for geomopt by @JessieGould in #239
• Bump Workgraph version to 0.7.6 by @MM0hsin in #248
• Pin ipykernel version by @MM0hsin in #253
• Add fine tuning example workgraph by @MM0hsin in #202

New Contributors

• @oerc0122 made their first contribution in #225
• @JessieGould made their first contribution in #239

Full Changelog: v0.3.0...v0.4.0

v0.3.0

What's Changed

• add tutorials by @federicazanca in #145
• change aiida version by @federicazanca in #149
• 142 model download change by @federicazanca in #150
• Update geomopt option names by @ElliottKasoar in #159
• Fix docstrings by @ElliottKasoar in #163
• Update pre-commit to use ruff by @ElliottKasoar in #161
• Add descriptors by @ElliottKasoar in #162
• Apply ruff to descriptors by @ElliottKasoar in #168
• Fix submission tests by @ElliottKasoar in #167
• Add generic high throughput calculations by @ElliottKasoar in #169
• Fix workgraph by @ElliottKasoar in #175
• Update janus-core and drop Python 3.9 by @ElliottKasoar in #177
• Add uv by @ElliottKasoar in #174
• Update readme by @MM0hsin in #178
• Update workgraph by @MM0hsin in #188
• Add simple workgraph examples by @MM0hsin in #191
• Fix building documentation by @ElliottKasoar in #196
• Add citation file by @ElliottKasoar in #194
• Add ipykernel dev dependency by @ElliottKasoar in #198
• Generate release notes in CI by @ElliottKasoar in #199

New Contributors

• @MM0hsin made their first contribution in #178

Full Changelog: v0.2.1...v0.3.0

v0.2.1

release 0.2.1

v0.2.0

release 0.2.0

v0.1.0b1

release 0.1.0b1

v0.1.0b0

release 0.1.0b0

v0.1.0a1

release version 0.1.0a1

v0.1.0a0

fix license string