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## Description
Replace all HIP calls with `hipper` calls. Continues #427.
## Motivation and context
HIP is complex, out of our control, gets in the way, and often breaks things. There is …
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We should give the user the ability to switch free energy integration routines. We can provide this as an argument to analyze.
CC @ricalessandri
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I was just looking through the Lennard-Jones force calculations and noticed that every time you calculate the force between two atoms, you are calculating the mixing rules
```
σ = sqrt(atom_i.σ * …
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Here's an initial proposal on how we can organize this repository.
- We'll have one directory for each format or, when appropriate, each set of related formats that all come from the same program.
…
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### Description
I was trying to use the Bussi thermostat to run an NVT simulation. But it shows
---------------------------------------------------------------------------
TypeError …
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### Description
Document what happens when data includes a `np.nan`.
### Motivation and Context
So I wanted to use this example from the docs:
```python
box = [100, 100, 100]
points = [[-1, 0,…
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### Description
In the documentation for the `shape` parameter of md.pair.aniso.ALJ, the key `rounding_radii` is labelled "required", but the description says "defaults to (0.0, 0.0, 0.0)" and the ke…
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### Description
When using an ALJ force in a binary system (two types of particles), it is necessary to set the `shape` parameter for both types of particles. This requirement is not clearly communic…
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When using `WarpScanShfl` from `warp_scan_shfl.cuh` inside a `while()` loop and in conjunction with a sub-warp `LOGICAL_WARP_THREADS` argument, i.e. `LOGICAL_WARP_THREADS=2^n` with `n