Bas van Beek

So this issue is now starting to crop up on a semi-regular basis in the likes of numpy, scipy and pandas, due to use of numpy's fixed-size integer types (that...

The problem here was the lack of bonds in the passed core, which caused CAT to fail in identifying the anchoring sites within the passed molecules. The error message here...

A quick test to see if two molecules are equivalent: ``` python import numpy as np from scm.plams import Molecule mol1 = Molecule(...) mol2 = Molecule(...) def _get_atnum(mol: Molecule) ->...

Proposed syntax: ``` optional: core: symbol: 'Cl' qd: multi_ligand: f: [0.3, 0.2, 0.1, 0.05] mode: 'uniform' ligands: - 'OCCCCCCCCCC' - 'OCCCCCCC' - 'OCCCC' ``` and / or ``` optional: core:...

Implementation of the ``dummy``-based approach is progressing nicely, the ``subset``-based approach will likelly be implemented the patch afterwards.

Implemented the ``dummy``-based approach in https://github.com/nlesc-nano/CAT/pull/92.

Basic documentation was added in https://github.com/nlesc-nano/CAT/pull/107. It might be useful to add a few examples in a few future pull request.

The code is PEP8 compliant as of https://github.com/nlesc-nano/CAT/pull/105.

Option C: Hybrid between option A & B: manually specifiy the point group, automatically find all symmetry equivalent positions.

Added the [find_equivalent_atoms()](https://github.com/BvB93/CAT/blob/dye/CAT/attachment/dye.py#L134) function, which finds and returns the indices of symmetry equivalent atoms. @JBelic: A potential (start of a) solution for the symmetry problem?