v2024.3.28.0

Small fixes and typing (#527)

v2024.3.3.0

Fix complex (#526)

Related Issues: #524

The existing implementation was overwriting the existing host
vertex if the guest was the same building block as the vertex.
Fix this by appending to the list of vertices that a given building
block is attached to.

v2023.7.28.0

• (#512) @andrewtarzia added a new topology for a small molecule with N arms around a central building block. Use it with stk.small.NCore.

v2023.7.19.1

Added Cage.get_vertex_alignments()

v2023.7.19.0

Updated docs

v2023.7.18.0

Breaking changes

• FitnessCalculator.get_fitness_value() now takes a MoleculeRecord instead of a ConstructedMolecule. A ConstructedMolecule can be easily retrieved by calling .get_molecule() on the MoleculeRecord object.

v2023.7.6.0

Breaking Changes

• (#498) @lukasturcani made fitness functions use MoleculeRecord instances as input, instead of ConstructedMolecule. This is a breaking api change, but a ConstructedMolecule can be retrieved from a MoleculeRecord with the get_molecule() method.

Additional Changes

• (#478) @austin-mroz added support for using pathlib.Path to write() methods, removing the need to write things like str(path / new_path)
• (#479) @austin-mroz and @lukasturcani removed old database dumps from the tests, as they were not working and provided little utility

v2022.6.17.0

• (#458) @lukasturcani added some type hints.

v2022.6.10.0

(#455) @andrewtarzia fixed the alignment of terminal building blocks with a single placer atom in the Linear polymer topology graph.
(#449) @lukasturcani deprecated the reading of pdb files as they do not support bond orders greater than 1.
@lukasturcani added some type hints.

v2022.5.2.1

@lukasturcani Added type hints for the Linear polymer class.