Jeremy M. G. Leung
Jeremy M. G. Leung
**Is your feature request related to a problem? Please describe.** A clear and concise description of what the problem is. Ex. I'm always frustrated when [...] The HDF5 Framework currently...
## This is part of an initiative to improve error messages so end users can better know how to debug their simulations. To return to the hub, click on #163....
Just wanted to ping the maintainers here that Numpy 2.0 will release soon (`rc1` was released March 29th, 2024). Right now, there are no version restrictions on the numpy version....
## Issue Number ## Describe the changes made While fixing the negative binbounds, I found out that auto generated bin boundaries are a little odd. This is done because the...
## Issue Number #409 ## Describe the changes made WESTPA crashes when callbacks with the same priority and name are called. This adds in an extra key for sorted() where...
## Issue Number #409 ## Describe the changes made WESTPA crashes when callbacks with the same priority and name are called. This adds in an extra key for sorted() where...
## Issue Number ## Describe the changes made Due to how `sim_manager.propagate()` works on `final_binning` and `sim_manager.run_we()` works on `next_iter_binning`, the `we_driver._run_we()` method have no access to auxdata. This makes...
Fixes #1903 So apparently the reader was misreading all residue numbers 2710+ as vmd overflow? Probably was too focused on getting it to work back in the day that I...
If I have `netCDF4` installed, I get the following error with mdtraj `v1.10.0` when I try to load an ``.nc`` file. Probably related to the changes in #1878 . The...
## Issue Number ## Describe the changes made Logic for `w_init` is different to `w_run` in that it doesn't save the bin mapper for iteration 1. This new PR will...