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This PR will be a mix and match of small changes to docs and code with some fixes. #517

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merged 27 commits into from
Nov 9, 2023

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@andrewtarzia andrewtarzia commented Oct 24, 2023

Related Issues: #155 #187 #477 #481 #515 #494 #514
Requested Reviewers: @lukasturcani

As in the title, many small changes and fixes.

  • Development installation process.
  • fix pathlib issues and links
  • New scale parameters
  • Typing in Cof.py and inheriting classes, and nrotaxane.py. This requires some help and explanation.
  • Handle the inheritance of self._scale_multiplier in Cage topologies.
  • Fix type in stk.polymer.Linear.html: orientations [list][[float] – For each character in the repeating unit, a value between 0 and 1 (both inclusive) must be given in a [tuple] (tuple or list?)

Questions:

  • In the new Topology Graph Components docs page - do we want to add all the different classes of vertex and edge?
  • Happy with the solution Issue with using tuples in MetalComplex init for metals or ligands #477 to be removal of the tuple option because it makes far less sense for metal complexes than for cages to expect stk to figure out where to place building blocks.

README.rst Outdated Show resolved Hide resolved
src/stk/_internal/topology_graphs/cage/cage.py Outdated Show resolved Hide resolved
src/stk/_internal/topology_graphs/cage/m3l3_triangle.py Outdated Show resolved Hide resolved
src/stk/_internal/topology_graphs/cage/m4l4_square.py Outdated Show resolved Hide resolved
src/stk/_internal/topology_graphs/cage/one_plus_one.py Outdated Show resolved Hide resolved
src/stk/_internal/topology_graphs/cof/cof.py Outdated Show resolved Hide resolved
@lukasturcani lukasturcani merged commit 935ecbc into lukasturcani:master Nov 9, 2023
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@andrewtarzia andrewtarzia deleted the october_pr branch November 9, 2023 15:06
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