Xing Wang

Add support for constraints: e.g., fixed atoms - show constraint label on atom - export structure with constraints

Currently, batoms set the color of atoms by elements. To add more color styles: 1) single color 2) random color 3) by other tags (positions, charge ...)

Add an ui_list panel for selection. The panel could have the following parameters for each selection: - model style - scale - show - color (random or uniform)

It will be useful to add a tool to draw molecules, like Jmol and Avogadro. Once the molecule is created, a force field is also needed to optimize the geometry.

Positional argument does not work anymore using `run`

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aiida-core: 2.5.0 ```python from aiida.engine import calcfunction, run from aiida.orm import Int @calcfunction def add(x, y): return Int(x * y) run(add, 1, 2) ``` will raise ``` TypeError: run() takes...

ProjectionData bug

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### Describe the bug When I want to create a ProjectionData for testing, I find there are several bugs in the code. ```python from aiida import load_profile import numpy as...

When I want to get overview information of a `StructureData`, ```verdi data core.structure show pk``` will only open a GUI using `[ase|jmol|vesta|vmd|xcrysden]`, however, - this will not work if using...