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**Describe the bug**
When running the following script with an [input sulfonamide](https://github.com/openforcefield/openff-toolkit/files/10520618/data.zip), one obtains a very distorted minimised st…
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## Compiler version
```
$head -1 build.sbt
ThisBuild / scalaVersion := "3.3.1-RC1-bin-20230322-1f574e8-NIGHTLY"
```
## Minimized code
```Scala
object TestyFactorial:
// minimal exampl…
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The following MWE demonstrates a problem apparently due to a bug in Lean4's checkpointing:
```lean
import Aesop
structure foo where
fac : 2+2=4
uniq : ∀ P : Prop, ¬ (P ↔ ¬ P)
example : f…
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Dear openmm-ml developers,
I am trying to use this tool to run a Hybrid MM/ML simulation of a single protein chain in solvent with the protein atoms modelled by `torchani` and `NNPOps`, and the sol…
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Errors with the crash needing attention:
- [x] UC MMT assembling error
- [x] Kao 'T' error
- [x] counterions ratios currently must add up to 1, rather than be fractions like in the clays.org
…
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## Compiler version
3.1.0-RC2
## Minimized example
```Scala
package ips.clang
trait LongCompilation {
def toCastExpression(expr: Expression): CastExpression =
expr match
…
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Hello,
I'm trying to do a multiobjective (2 objectives) optimization but my second objective is somewhat the observed noise on my first objective. I'm doing that because I want to somewhat tell the…
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I'm building a small project that runs `transformers.js` in a `Worker` to do client side embedding.
I noticed that including `import { pipeline } from '@xenova/transformers';` immediately increases m…
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For GROMACS we implement vacuum simulations by using pseudo-PBC conditions, i.e. running calculations in a near infinite box, as described [here](https://pubmed.ncbi.nlm.nih.gov/29678588). (This appro…
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## Description
We are running several Lighthouse clients and I have noticed that in 10% of them there are some ocassions were the volume usage is increased 5x in 7 days!
My temporal solution is …
luarx updated
8 months ago