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The [Bayesian Optimization Example with WarpX](https://optimas.readthedocs.io/en/latest/examples/bo_with_warpx.html) seems to be outdated and is failing.
I tried it interactively on one Perlmutter …
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The GBSA method produces different energies if one uses ParamFile option or use hsd input in the dftb_in.hsd. The GFN2 parameters for water taken from [Grimme github](https://github.com/grimme-lab/gbs…
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submitted `inst/jma_knot.tex` to _Journal of Mathematics and the Arts_.
The submission ID is: 209604076
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Done? See Erik Franklin's code.
Trial & error iterative approach to determine the optimal lr for a data set? How? Stop @ whole percentages?
Try OPTIM function & see http://r.789695.n4.nabble.com/O…
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## Problem
`TrappingSR3` requires the user to provide the constraints on quadratic terms in order to work according to the results in the paper, "Promoting Global Stability in Data-Driven Models of Q…
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## Describe the bug
Without actively using the application (haven't ran it for days) I'm seeing warnings about excessive "wakes" from the built in Battery features of my Samsung A71 phone (SM-A716V…
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## Description
I compiled the image part of the open_clip model (a PyTorch model,https://github.com/mlfoundations/open_clip) in a Python environment using TensorRT 8.6.1, and obtained an engine. Th…
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**Describe the bug**
In principle, the total energy and force should have translational invariance under the periodic boundtry condition. When I translate a periodic system (water on graphene), the t…
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### Steps to reproduce the problem
Just be on the fediverse
### Expected behaviour
nothing. maybe some nerds checkout my actor, maybe some try to follow me, but I didn't expect many messages
### A…
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## Problem and proposal
There are many situations where it is a showstopper to not be able to compute an aggregate quantity over many matched rules (see below for a concrete example). This issue h…