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mczwier / westpa_py3

WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
https://westpa.github.io/westpa
MIT License
3 stars 2 forks source link

Analysis Tools Issues #3

Open astatide opened 5 years ago

astatide commented 5 years ago

So I've gone ahead and pulled in all these changes into a branch of my own fork so that I can test and make adjustments to analysis tools as necessary.

I've already gotten through a quick few bugs with some of the stuff I wrote (w_ipa, for instance; python changes how it does the string encodings).

I just figured this might be a good place to document some of the issues I'm running into. I'll make a pull request once I've fixed any that pop up, but.

  File "/westpa/lib/west_tools/w_assign.py", line 468, in go
    self.output_file.create_dataset('bin_labels', data=labels, compression=9)
  File "/home/astatide/.local/lib/python3.7/site-packages/h5py/_hl/group.py", line 136, in create_dataset
    dsid = dataset.make_new_dset(self, shape, dtype, data, **kwds)
  File "/home/astatide/.local/lib/python3.7/site-packages/h5py/_hl/dataset.py", line 118, in make_new_dset
    tid = h5t.py_create(dtype, logical=1)
  File "h5py/h5t.pyx", line 1630, in h5py.h5t.py_create
  File "h5py/h5t.pyx", line 1652, in h5py.h5t.py_create
  File "h5py/h5t.pyx", line 1713, in h5py.h5t.py_create
TypeError: No conversion path for dtype: dtype('<U17')

Looks like there are some underlying changes in some of the libraries regarding how strings are encoded and handled; I'll try changing how the labels dataset is created and going from there.

Keep in mind I am running into the problem coming from within w_ipa; this shouldn't be a problem, but if anyone has successfully run w_assign that would be good info!