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**Describe the bug**
Canonicalizing a molecule with implicit-ized isotopic Hs removes the stereo that those deuteriums might induce. The implicitization of these Hs is necessary to overcome the issue…
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Hi - I was reading the manual and I don't understand what the domain of the solution is. It looks like the solution is calculated at the center of the mesh cell and therefore any solution value search…
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I found a discrepancy between `camera_config.cfg` here (and its copy in digigcampipe) and the file named `Digicam.geomcam.fits.gz` in ctapipe, here:
### positions
Here you see a plot of the po…
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The way the biharmonic friction operator is implemented in `MOM_hor_visc` is inconsistent with what Griffies & Hallberg (2000) suggest:
* MOM6: `div. ( Ah grad ( div . grad U ) )`;
* Griffies & Ha…
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In these cases mypy can't infer an optional type when using `--strict-optional`, even though it likely should:
```
def f(): pass
y = 1
if f():
y = None # None not compatible with int
reveal_typ…
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**Describe the bug**
I encountered an issue with `MAGMOM` when defining my own `user_incar_settings` in atomate2 0.0.14 and pymatgen 2024.3.1. The `MAGMOM` values I defined in `user_incar_settings` w…
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Perhaps this has always been there for chef but I don't think it was there in the predecessor that chef was built to replace (phNSpre). Periodic faces are not (should not be) part of the boundary tha…
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The MSL contains some chaotic models, which are theoretically guaranteed to provide diverging trajectories over time, no matter how accurate the tool and the integration algorithm is. Of course there …
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See full doc: https://docs.google.com/document/d/1nUVnQ90MHMofOFrko5j_uUo72EEWfEOwRxILf-G5SNs/edit
Assuming KG is largely in ABox
* Direct
* Symmetry (e.g. A interacts with B)
* Inver…