Added Jmol colors as defaults for atoms. #682
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Could you update your black version, and run it with the newest one, as you can see the lint action fails, I noticed in ab45ef4 that black changed substantial things. |
| @@ -66,15 +66,117 @@ def AtomNOrbitals(geometry, atoms=None): | |||
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| class AtomDefaultColors(AtomData): | |||
| # Taken from Jmol (https://jmol.sourceforge.net/jscolors/) | |||
| _atoms_colors = { | |||
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would it make sense to make this a defaultdict?
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It's used like this, right below the dictionary:
def function(self, geometry, atoms=None):
return np.array(
[
self._atoms_colors.get(atom.symbol, self._atoms_colors["else"])
for atom in geometry.sub(atoms).atoms
]
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Ok, then it would just be:
self._atoms_colors[atom.symbol] ...and on .get it will always be present.
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Hmm but a defaultdict is meant to initialize objects when the key is not there. Isn't it a bit overkill for this?
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Not a problem then, it would make its use simpler since one shouldn't care if the key is there or not. I'll merge.
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I can convert it to something like self._atoms_colors.get( atom.symbol, self._fallback_color) if it looks better.
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Not a problem then, it would make its use simpler since one shouldn't care if the key is there or not. I'll merge.
Ok, anyway this can be modified whenever we want :)
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Ok, done. Again, pre-commit would be a good idea because it specifies the version :) |
Yes, lets do this. :) |
Codecov ReportAttention:
Additional details and impacted files@@ Coverage Diff @@
## main #682 +/- ##
==========================================
- Coverage 87.62% 86.14% -1.48%
==========================================
Files 363 364 +1
Lines 48870 43511 -5359
==========================================
- Hits 42820 37483 -5337
+ Misses 6050 6028 -22 ☔ View full report in Codecov by Sentry. |
I also ran black and modified some unrelated files 😅