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Releases: lukasturcani/stk

v2022.5.2.0

02 May 17:48
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@lukasturcani Added more type hints! More to come!
@lukasturcani Added rdkit-pypi as a dependency. No more need to use conda to install rdkit.

v2022.5.1.2

01 May 22:39
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@lukasturcani added type hints to various classes. More to come!

v2022.4.30.1

30 Apr 23:18
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@lukasturcani Added type hints to a number of classes. More to come!

v2022.4.4.1

30 Apr 23:07
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@lukasturcani fixed a bug in release pipeline.
@lukasturcani updated the test environment in tests/docker/environment.yml

v2022.4.4.0

30 Apr 23:06
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@lukasturcani added a release pipeline, so that new releases are faster and require less effort.

v2022.4.2.0

30 Apr 23:04
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v2022.1.26.0

26 Jan 19:57
v2022.1.26.0
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This is mostly a documentation release:

  • (#414) @stevenkbennett updated the docstring for BuildingBlock.init_from_rdkit_mol() to warn users about potential issues with unkekulized molecules
  • (#418) @andrewtarzia updated the topology graphs of various cages in the rendered examples so that they are prettier. For example, the M4L6 terahedron spacer

v2021.11.15.0

15 Nov 09:31
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v2021.8.2.0

02 Aug 21:19
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  • (#380 ) @lukasturcani added support for 3D molecular renderings in the compiled documentation, see examples here.
  • (#356) @andrewtarzia Added the Spinner optimizer, which can be used to optimize the position of guests in the host-guest complex.
  • (#377) @lukasturcani added a new method BuildingBlock.get_num_placers().
  • (#350) @lukasturcani added a new section to the docs sidebar, which lists the available molecular writers.
  • (#375) @lukasturcani improved the collection speed of tests.
  • (#364) @lukasturcani added Bond.with_ids() and FunctionalGroup.with_ids().
  • (#363) @andrewtarzia updated documentation to use the latest API for writing molecules.
  • @lukasturcani started adding support for type hints.

v2021.6.14.0

14 Jun 21:10
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  • (#346) @andrewtarzia made vertices used to construct topology graphs public, allowing users to more easily implement their own topology graphs.