Matt Horton

(Feature request) Adding co-ordination polyhedra

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# Feature Description Co-ordination polyhedra are a very common way of representing crystallographic structures, particularly in inorganic compounds, used by JMol, Vesta and CrystalMaker. Referencing #295. An example is the...

VASP Input Sets: Investigate LMAXTAU

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Thanks @arosen93: > If the PAW one-center expansion of the density has component up to L, then the one-center expansion of the kinetic energy density has components up to L+2....

Consider renaming `stress` to `negative_stress` in VASP output parsing

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**Describe the bug** Consider rename the parsed stress from a vasprun.xml/OUTCAR from `stress` to `negative_stress` to more explicitly communicate what is actually being parsed, e.g. consider the following (thanks @montoyjh):...

## Summary Uses some code from the MIT-licensed [sumo](https://github.com/SMTG-UCL/sumo/blob/master/sumo/io/castep.py) implementation by @ajjackson, [used with permission](https://github.com/SMTG-UCL/sumo/pull/61#issuecomment-567632927) (thank you!). I've re-worked the .cell implementation to make it more consistent with other parts...

BranchPointEnergy featurizer slow + recommendation for weights

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I'm getting times ~15 seconds per band structure, which seems a little slow for what this is. Perhaps worth making heavier use of numpy for this. Would also recommend an...

[WIP] Addition of `UnitOperationWarning` and `strict` kwarg to `UnitRegistry`

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As discussed in https://github.com/yt-project/unyt/issues/165 This adds a `UnitOperationWarning` and a new `strict` kwarg to `UnitRegistry`, so that a custom `UnitRegistry` can be used that will gracefully fall-back to returning the...

Graceful fallback for unit errors (warning, casting to float/array, etc.) rather than raising UnitOperationError?

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### Description This is a question/feature request, not a bug. If there is a more appropriate place to ask this, please let me know. We're looking at a way to...

Especially if `delete_launch_dirs` not enabled, there's a lot of unnecessary logic happening. We could also look for instances of `find_one` since there seem to be optimizations we could do here...

`rlaunch` recognizes the ambiguity, but defers to the environment variable: this seems wrong to me, since there seems to be no way to specify the correct fworker.

Atomate drone changes has caused issues for MP production, since it is not feasible to re-ingest whenever the drone changes, and performing aggregations is difficult if a key changes (most...