Hello WESTPA users,
I'm trying to use the VoronoiBinMapper along with the string method (westext.stringmethod.string_driver), and I have been unable to get past an error message. Following
this wiki, I have a 3-dimensional progress coordinate that gets passed into a distance function (dfunc), which outputs an array of distances from each of the bin centers to the pcoord. Then, the VoronoiBinMapper's assign method assigns the pcoord to the closest bin based on distance.
Currently, w_init runs successfully and the first iteration completes, but the run fails after the first iteration.
Here's the specific error message that shows up in my west.log file:
exception caught; shutting down
-- ERROR [w_run] -- Traceback (most recent call last):
File "/home/csheen/anaconda3/envs/westpa-2020.05/westpa-2020.05/lib/cmds/w_run.py", line 49, in <module>
sim_manager.run()
File "/home/csheen/anaconda3/envs/westpa-2020.05/westpa-2020.05/src/west/sim_manager.py", line 640, in run
self.prepare_new_iteration()
File "/home/csheen/anaconda3/envs/westpa-2020.05/westpa-2020.05/src/west/sim_manager.py", line 586, in prepare_new_iteration
self.invoke_callbacks(self.prepare_new_iteration)
File "/home/csheen/anaconda3/envs/westpa-2020.05/westpa-2020.05/src/west/sim_manager.py", line 114, in invoke_callbacks
sorted_callbacks = sorted(callbacks)
TypeError: '<' not supported between instances of 'method' and 'method'
When I look at the seg_logs and traj_segs directories, I don't see any glaring errors. I seem to be having issues propagating the second iteration, but I'm not quite sure what else could be going wrong just based on this error. I think the bin mapping that's specified in my system.py works correctly. Here's the sanity check I did for that:
coords = numpy.array([[0,0,0], [0.1,0.1,0.2], [0.9,0.9,1.0]], dtype=pcoord_dtype)
output = self.bin_mapper.assign(coords)
>> This outputs [0,3,19], which are my expected answers.
I've attached my system.py and west.cfg files.
Thank you,
Chloe