Lukas Turcani issues

Results 49 issues of


                                            Lukas Turcani

Make a new set of topology graphs which use other construction libraries

Probably make a new repository / python package `stk-autgrafs` or add an optional dependency https://github.com/DCoupry/autografs The topology graphs will not use the default implementation of `construct()` but instead have an...

Users need to be able to set core atoms in buliding blocks

Request API needs to use Set for collections with unique entries

Notably for the case of ignored collections and such

Create benchmarks for request processing

Replace use of MoleculeEntry with Foreign or JSON

Change type aliases for newtype

Make Collapser use MCHammer

https://github.com/JelfsMaterialsGroup/stko/blob/3cb09caee41aff33349f82e375f9a8611565f0d8/src/stko/_internal/optimizers/collapser.py#L796

Clean up package boilerplate

This PR does a couple of things to clean up the boilerplate related to packaging OMLT, see sections below for detailed explanations of the changes. * Remove `setup.cfg` , `setup.py`,...