Releases: lukasturcani/stk
Releases · lukasturcani/stk
v2022.5.2.0
@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
@lukasturcani added type hints to various classes. More to come!
v2022.4.30.1
@lukasturcani Added type hints to a number of classes. More to come!
v2022.4.4.1
@lukasturcani fixed a bug in release pipeline.
@lukasturcani updated the test environment in tests/docker/environment.yml
v2022.4.4.0
@lukasturcani added a release pipeline, so that new releases are faster and require less effort.
v2022.4.2.0
- (#422 #423 ) @andrewtarzia updated
Spindry
version.
v2022.1.26.0
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
- (#393) @andrewtarzia added support for building blocks with a single bonder atom with
polymer.Linear
. - (#384) @andrewtarzia improved the example metal complexes in the documentation.
- (#368) @andrewtarzia fixed the behavior of
MongoDb.get_all()
. - (#368) @andrewtarzia improved the speed of
MongoDb.get_all()
. - (#382) @andrewtarzia fixed construction of
M3L3Triangle
andM4L4Square
. - (#390) @andrewtarzia fixed issue with building blocks having duplicate place ids.
v2021.8.2.0
- (#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()
andFunctionalGroup.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
- (#346) @andrewtarzia made vertices used to construct topology graphs public, allowing users to more easily implement their own topology graphs.