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PvFmm is included in Beatnik as an attempt to use a fast multipole method, but it has never generated correct results using either a BiotSavart kernel or a custom desingularized BirchoffRott kernel. T…
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Met with multiple issues trying to install tmap into my Conda environments.
1) installing via "conda install -c tmap tmap"
This approach successfully installs a package called tmap, but I suspect …
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Hi Luiz,
I am playing around with this package for Helmholtz problems. Do you recommend using the `assemble_hmat` from this package of the `assemble_ifgf` from your `IFGF.jl` package?
Cheers,
…
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**Submitting author:** @RayLei-TRI (Xiangyun Lei)
**Repository:** https://github.com/TRI-AMDD/GMP-featurizer/
**Branch with paper.md** (empty if default branch): JOSS
**Version:** v1.0.0
**Editor:** @…
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While trying to understand the framework for my Master-Thesis, I noticed a frequent use of for-loops throughout the code.
Usually such loops are quite inefficient and should be swaped out for matrix/…
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Are we ready to start submitting calculations? We have three molecule collections ready (solvated amino acids, dipeptides, and DES370K). We have agreement on the level of theory to use and what quan…
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Hi,
I was performing a simulation involving ~131k particles. It is a two component system with one set of particles have masses 0.1 times the other set of particles. I found that when I used a non-ze…
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Why is `getindex` not supported (quite explicitly in the README) for LinearMaps?
It seems like it would be pretty easy to provide the functionality as a convenience to users even if it would be som…
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Computing a g-function using the `equivalent borehole method` appears to take longer for a multiple u-tube layout. The attached times are from examples in the soon to be open-source, Ground Heat Excha…
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Now that we have BAOABLangevinIntegrator, we should think about updating our recommended simulation settings. These settings come up in lots of places:
- They're used in examples.
- They're recom…