Error when running w_ipa on tutorial file

[dll]

Hi All,

I have been working thru a couple of the tutorials and I ran into an error while running w_reweight (thru w_ipa).

I downloaded the for_analysis intermediate_p53 files from

https://github.com/westpa/westpa_tutorials/tree/main/intermediate_p53/for_analysis/p53.tar.gz

When i ran w_ipa it successfully completes, however when I try to turn on the reweight by inserting the line postanalysis: True

in the west.cfg file and running w_ipa I get the following error when it attempts to run the reweighting:

Reanalyzing file assign.h5 for scheme TEST.
Reanalyzing file direct.h5 for scheme TEST.
Reanalyzing file reweight.h5 for scheme TEST.
Traceback (most recent call last):
  File "/home/dlynch/anaconda3/envs/westpa-2020.02/westpa-2020.03/lib/west_tools/w_ipa.py", line 766, in <module>                                                                                               ]
    w.main()ng: less than 1 minute
  File "/home/dlynch/anaconda3/envs/westpa-2020.02/westpa-2020.03/lib/west_tools/westtools/core.py", line 160, in main
    self.go()
  File "/home/dlynch/anaconda3/envs/westpa-2020.02/westpa-2020.03/lib/west_tools/w_ipa.py", line 686, in go
    self.analysis_structure()
  File "/home/dlynch/anaconda3/envs/westpa-2020.02/westpa-2020.03/lib/west_tools/w_ipa.py", line 371, in analysis_structure
    analysis.go()
  File "/home/dlynch/anaconda3/envs/westpa-2020.02/westpa-2020.03/lib/west_tools/westtools/core.py", line 251, in go
    self._subcommand.go()
  File "/home/dlynch/anaconda3/envs/westpa-2020.02/westpa-2020.03/lib/west_tools/w_reweight.py", line 674, in go
    self.w_postanalysis_reweight()
  File "/home/dlynch/anaconda3/envs/westpa-2020.02/westpa-2020.03/lib/west_tools/w_reweight.py", line 398, in w_postanalysis_reweight
    avg_rates = self.run_calculation(eval_block=_2D_eval_block, name='Average Rates', dim=2, do_averages=True, **submit_kwargs)
  File "/home/dlynch/anaconda3/envs/westpa-2020.02/westpa-2020.03/lib/west_tools/westtools/kinetics_tool.py", line 261, in run_calculation
    future_result = future.get_result(discard=True)
  File "/home/dlynch/anaconda3/envs/westpa-2020.02/westpa-2020.03/lib/wwmgr/work_managers/core.py", line 324, in get_result
    if isinstance(self._traceback, h5py.string_dtype(encoding='utf-8')):
TypeError: isinstance() arg 2 must be a type or tuple of types

I used the west.cfg file from the intermediate_p53 tutorial with the states defined in the west.cfg file as:

  # Settings for w_ipa, an interactive analysis program that can also automate analysis.
  analysis:
     directory: ANALYSIS                # specify the directory all analysis files should exist in.
     postanalysis: True
     kinetics:                          # general options for both kinetics routines.
       step_iter: 10
       evolution: cumulative
       extra: [ 'disable-correl' ]
     analysis_schemes:                  # Analysis schemes.  Required: name (TEST), states, and bins
       TEST:
         enabled: True
         bins:
           - type: RectilinearBinMapper
             boundaries:
               - [0.0,3.0,6.00,100000]
         states:
           - label: folded
             coords:
               - [1.99]
           - label: unfolded
             coords:
               - [8.0] 

Any ideas? Thanks!

Best, Diane

[Yang, Darian T]

Hi Diane,

 

Thanks for reaching out about this. Could you send your full west.cfg file so we can better reproduce and troubleshoot this error?

 

Best,

Darian

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[dll]

Hi Darian,

Thanks so much for the quick reply! The west.cfg is attached. It is the config file from the tutorial:

https://github.com/westpa/westpa_tutorials/tree/main/intermediate_p53/west.cfg

but I did remove the double [] in the bin/state definition at the end, otherwise w_assign emits the error ValueError: DDcoordinates must be 2-D.

As well as adding the postanalysis line.

Perhaps I still have a syntax error?

Best,

Diane