Allow manual coloring of atoms

[phohenberger]

Allows sending a manual coloring of atoms with the atoms.colors attribute

[PythonFZ]

I like the feature and it works nicely. But I'd suggest some changes:

I'd like to be able to access the colors when retrieving the atoms like:

from zndraw import ZnDraw
vis = ZnDraw(url="http://127.0.0.1:1234/")

print(vis[0].colors) # list

I think this also has to be a potential to be expanded by some general information.
Currently, we are limited to particles from the periodic system, but once e.g. coarse grained simulations are of interested, we might want to be able to parse additional informations (probably through atoms.info).

My suggestion would be to expand this to generally work with atoms.info and use atoms.info["colors"]: list instead of atoms.color.

from zndraw import ZnDraw
vis = ZnDraw(url="http://127.0.0.1:1234/")

atoms = ase.build.molecule("H2O")
atoms.info["colors"] = [None, "#FF3333", None] # None = fill color automatically
vis[0] = atoms

print(atoms.info["colors"]) # ["#FFFFFF", "#FF3333", "#FFFFFF"] # automatic color for hydrogens is  white.

[PythonFZ]

Looks Good, please consider my comment above.

[phohenberger]

This would definitely be a good addition. The info tag could also be used as a means to save information about future features such as vector-fields and obstacles. I will look into it.

[PythonFZ]

or better use atoms.arrays["colors"]

[phohenberger]

Should work as intended now. Individual atoms can be manually colored before handing them to ZnDraw using
atoms.arrays["colors"] = ["#ffffff", "#000000", etc]

[PythonFZ]

Looks good!

[codecov-commenter]

Codecov Report

Merging #250 (4449b41) into main (0d42690) will increase coverage by 0.10%.
The diff coverage is 100.00%.

@@            Coverage Diff             @@
##             main     #250      +/-   ##
==========================================
+ Coverage   39.78%   39.89%   +0.10%     
==========================================
  Files          13       13              
  Lines        1106     1108       +2     
==========================================
+ Hits          440      442       +2     
  Misses        666      666              

Files	Coverage Δ
zndraw/data.py	78.43% <100.00%> (+0.88%)	⬆️

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