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**Describe the bug**
Updates to the mining software frequently have different SHA values, triggering alerts from Endpoint Detection and Response (EDR) systems or Antivirus (AV) programs. This cause…
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@ipcamit
Good morning,
I am reaching out because I have been using the Kim Kliff package, and when asking whether additional descriptors were going to be addded, they mentioned you were working on a…
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The `CRFChordRecognitionProcessor` uses the Viterbi algorithm to compute the most likely chord sequence at the frame level. I'm wondering if there's a way during decoding to obtain confidence levels p…
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Hi,
I noticed that for an example of the bulk liquid water MD simulation at ambient conditions there is a discrepancy between the pressure that is evaluated directly from LAMMPS `Press` variable a…
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I'm opening this issue to perhaps provide some information concerning the discussion that we might have on Jul 7.
I've tested quickly here the computation of a nb list with `NeighbourLists` and `C…
lmiq updated
5 months ago
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Hello QUIP devs!
I am a PhD student at Uppsala University and my group uses LAMMPS quite extensively for our work. Recently we became aware of the GAP potentials and are interested in running some …
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Dear developers of CHGNet,
We have developed the interface of LAMMPS for CHGNet: https://github.com/advancesoftcorp/lammps/tree/based-on-lammps_2Jun2022/src/ML-CHGNET
It would be great that it wil…
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We're interested in enhancing the ML/MM method by including intermolecular interactions between the ML and MM regions of the system. There is some discussion on the slack channel for this about which …
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I try to compile LAMMPS with `ML-M3GNET` package included on my Ubuntu with `cmake`:
```shell
cd lammps
mkdir build
cd build
cmake ../cmake -D PKG_ML-M3GNET=ON
cmake --build .
```
but got foll…
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Hi @peastman,
We were thinking about ways to assign context positions directly from torch GPU tensors in order to speed up batch processing of force and energy calculations for small systems. The k…