-
```
What steps will reproduce the problem?
1. use any of the get_gender functions
2. provide a file with noise or silence
What is the expected output? What do you see instead?
Expected output: Gender…
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Can I just add lines below from pair_nequip to use virial for NPT simulations?
```
// Write forces and per-atom energies (0-based tags here)
if (vflag)
{
if (debug_mode)
printf("…
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In Sci-Fi universes which bother to explain their FTL technology, ships usually require serious hardware in order to move around. Star Trek ships have warp nacelles, which use coils to create a warp …
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## Desired behavior
Running the `ign-gazebo` buildfarm should be green as long as no new regressions are added to the code.
## Alternatives considered
1. Using SKIP option with Cmake to specifi…
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Per discussion in https://github.com/choderalab/opentis/issues/65#issuecomment-62613931 ff., Toy Dynamics should have a separate object (perhaps called `ToySystem` or `ToySystemState`), such that for …
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## Description of the issue
Although I did not not participate in the developer meeting (but will do in the next one) I understood from discussions with @p-kuckertz that a central goal of the ontol…
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- PyTorch-Forecasting version: 0.10.3
- PyTorch version: 1.12.1
- Python version: 3.10.6
- Operating System: 20.04.5 LTS
### Expected behaviour
I want to train a TFT model using the MQF2Distr…
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At our last check-in, Peter suggested I put together a tutorial series for getting started with MD in OpenMM; something similar to [Justin Lemkul's tutorials for GROMACS](http://www.mdtutorials.com/gm…
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Dear developers,
I parsed my AIMD data with cp2kdata 0.6.4. and found that DeePMD-kit is struggle to train a model with low RMSEs with these data.
Previously, I used the built-in dpdata functions…
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Hi! I want to model a mixture of carboxylic acids which includes acetic acid. Because in my mixture I have mostly components that do not exist in the database, I have tried using group contribution SA…