Alex Dickson

Is there an option for this? It would be very helpful. Thanks!

Neural network force for subset of atoms

4

Hi! Thanks for posting this plugin it looks very exciting. We're trying to play around with a few things and it looks like the default behavior is to apply the...

Reading weights from the HDF5 is slow

3

For weighted ensemble analyses it is common to require access to all of the weights at once. Currently, this takes tens of minutes to read the weights from reasonably-sized HDF5...

We need a tool that can manage wepy simulations across multiple compute nodes

Slow reading speeds of weights from HDF5s

2

It can take a remarkably long time to read weights from an HDF5. I used iotop, and it shows a sustained reading rate of 220-230 Kb/s, but this is over...

UnbindingBCDashboardSection not reporting warps correctly

3

No warps show up in the dashboard reporter even though there are warping events in the HDF5.

Github and PyPi versions out of sync

1

The pip version is at 1.2.0 and the github is still on 1.1.0. I probably did not follow the instructions for version bumping. We should go through and do this...