Bugfixes

[APJansen]

random bugfixes

[codecov]

Codecov Report

Merging #95 (224348f) into main (b1f9752) will decrease coverage by 4.03%.
The diff coverage is 53.77%.

@@            Coverage Diff             @@
##             main      #95      +/-   ##
==========================================
- Coverage   92.60%   88.56%   -4.04%     
==========================================
  Files          31       33       +2     
  Lines         973     1041      +68     
  Branches       95      109      +14     
==========================================
+ Hits          901      922      +21     
- Misses         52       98      +46     
- Partials       20       21       +1     

Impacted Files	Coverage Δ
swan/dataset/fingerprints_data_export.py	0.00% <0.00%> (ø)
swan/utils/optimization.py	0.00% <0.00%> (ø)
swan/modeller/models/fingerprint_models.py	95.83% <94.73%> (-4.17%)	⬇️
swan/dataset/data_graph_base.py	95.65% <100.00%> (ø)
swan/dataset/dgl_graph_data.py	89.18% <100.00%> (ø)
swan/dataset/fingerprints_data.py	100.00% <100.00%> (ø)
swan/dataset/geometry.py	100.00% <100.00%> (+12.50%)	⬆️
swan/dataset/splitter.py	100.00% <100.00%> (ø)
swan/dataset/swan_data_base.py	91.30% <100.00%> (ø)
swan/dataset/torch_geometric_graph_data.py	86.66% <100.00%> (ø)
... and 8 more

---

Continue to review full report at Codecov.

Legend - Click here to learn more
Δ = absolute <relative> (impact), ø = not affected, ? = missing data
Powered by Codecov. Last update b1f9752...224348f. Read the comment docs.