Alex Dickson
Alex Dickson
I hadn't thought of that approach! It would be easier in the short term. But do you think that communication will affect performance at all? If we have ~100k atoms...
This is related to #37 , but not entirely.
Adding some urgency to this, as it seems that the latest openmm will raise an exception when we call `getEnergyParameterDerivatives` on a state that doesn't have them: ``` Traceback (most...
In my experience OpenMM already checks and raises an error ("particle coordinate is NaN!"). But I think there could be some work to do in wepy for dealing with failed...
That is strange. From this line: ``` File "/home/bosesami/software/wepy/src/wepy/sim_manager.py", line 743, in run_simulation self.init(num_workers=num_workers) ``` it seems like it is initializing the `sim_manager`. I'm assuming that you only do this...
I tried this on one of my files and the answer was off. I'm not 100% sure why since I haven't used those functions. Instead I would use this much...
Following up on this, since I was about to post a separate issue. For anyone else who is interested, here are some more details: Raises a ValueError: Type names and...