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ADicksonLab / wepy

Weighted Ensemble simulation framework in Python
https://adicksonlab.github.io/wepy/index.html
MIT License
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Fixes #103: Probing for OpenMMState before getting #106

Closed salotz closed 1 year ago

salotz commented 1 year ago

This implements using probe to figure out what fields an openmm.State has before trying to fetch its data.

This is in general a cleaner way to do this (previously we just used try and handled errors), and fixes some problems that occur with using asNumpy when there is no data, see #103

The ergonomics of getting this field info is not good from OpenMM directly so there is a nice helper function built to do this that could be useful elsewhere. And indeed could probably live in a different module.

Fixes: #103

salotz commented 1 year ago

Just going to wait on doing a little more testing locally before merging.