Bas van Beek
Bas van Beek
The coordinates need updating; the optimum has been altered by an (unknown) upstream dependency. Xref https://github.com/nlesc-nano/CAT/pull/252.
There are a number of examples of pre-existing tests already in CAT ([ref](https://github.com/nlesc-nano/CAT/tree/master/tests)).
* Ensure the code is PEP8-compliant (with the maximum number of characters per line upped to 100). * For docstrings it's ok (if necasary) to go over this limit; just...
I'd recommend sticking to NumPy-style documentation ([ref](https://www.sphinx-doc.org/en/master/usage/extensions/napoleon.html#google-vs-numpy)) when documenting functions and the like.
* Construct quantum-dots with more than one type of ligand. * Initially these structures will not be supported for the [Nano-CAT](https://github.com/nlesc-nano/nano-CAT) woorkflows. This might be changed at a later date.
Potential starting points for implementation: - [NanoCrystal](https://pubs.acs.org/doi/10.1021/acs.jcim.8b00269): A Web-Based Crystallographic Tool for the Construction of Nanoparticles Based on Their Crystal Habit. - [ASE](https://wiki.fysik.dtu.dk/ase/): The Atomic Simulation Environment (ASE) is a...
Currently all ligands are represented by a unique SMILES string, try to find a similar unique identifier for the cores. More specifically, find a solution for cores with ill-defined connectivity....
Find a way to handle symmetry equivalent configurations. Option A: Manually mark symmetry equivalent positions. After the dyes have been generated, delete all symmetry equivalent structures based on these patterns...
1.20 will be the first numpy release featuring type hints and while the typing of numpy is very much on ongoing process it would be great if we could get...