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GEMDAT-repos / GEMDAT Public

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Return structure with occupancy set as Composition#246

Merged

stefsmeets merged 14 commits intomainGEMDAT-repos/GEMDAT:mainfrom revise-occupancyGEMDAT-repos/GEMDAT:revise-occupancyCopy head branch name to clipboard

Jan 25, 2024

+100-183

Conversation Commits14 (14)Checks Files changed

Commits

Commits on Jan 23, 2024

Return structure with occupancy set as Composition
stefsmeets
committed
Clean code
stefsmeets
committed

Commits on Jan 24, 2024

Add tests for occupancy
stefsmeets
committed
Decouple transitions from sites
stefsmeets
committed
Remove site occupancy (handled by transitions) and atom_locations_parts
stefsmeets
committed
Remove _parts functions and update tests
stefsmeets
committed
Fix docstrings
stefsmeets
committed
Fix CI issues
stefsmeets
committed
Set defaults for n_parts
stefsmeets
committed
Update src/gemdat/jumps.py

stefsmeets
and
v1kko
authored
Update src/gemdat/jumps.py

stefsmeets
and
v1kko
authored

Commits on Jan 25, 2024

Re-add parts tests
stefsmeets
committed
Fix numerical error by defaulting to 0 for unoccupied sites
stefsmeets
committed
Fix formatting
stefsmeets
committed

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