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mczwier / westpa_py3

WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
https://westpa.github.io/westpa
MIT License
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Analysis tools broken for advanced_chignolin example #7

Open burntyellow opened 4 years ago

burntyellow commented 4 years ago

The westpa dynamics part for both WE_folding and WE_unfolding completed. However, running w_flxanl gave these errors:

[kimwong@login1.crc.pitt.edu WE_folding]$w_fluxanl
Calculating mean flux and confidence intervals for iterations [1,1001)
Traceback (most recent call last):
  File "/ihome/sam/kimwong/CRC/Lillian_Chong/2019_WESTPA-REVO/westpa_py3/lib/west_tools/w_fluxanl.py", line 335, in <module>
    WFluxanlTool().main()
  File "/ihome/sam/kimwong/CRC/Lillian_Chong/2019_WESTPA-REVO/westpa_py3/lib/west_tools/westtools/core.py", line 128, in main
    self.go()
  File "/ihome/sam/kimwong/CRC/Lillian_Chong/2019_WESTPA-REVO/westpa_py3/lib/west_tools/w_fluxanl.py", line 329, in go
    self.calc_store_flux_data()
  File "/ihome/sam/kimwong/CRC/Lillian_Chong/2019_WESTPA-REVO/westpa_py3/lib/west_tools/w_fluxanl.py", line 249, in calc_store_flux_data
    h5io.label_axes(target_group['flux'], ['n_iter'], units=['tau^-1'])
  File "/ihome/sam/kimwong/CRC/Lillian_Chong/2019_WESTPA-REVO/westpa_py3/lib/west_tools/westpa/h5io.py", line 230, in label_axes
    h5object.attrs['axis_labels'] = numpy.array(list(map(str,labels)))
  File "h5py/_objects.pyx", line 54, in h5py._objects.with_phil.wrapper
  File "h5py/_objects.pyx", line 55, in h5py._objects.with_phil.wrapper
  File "/ihome/sam/kimwong/install/python/anaconda3.7-2019.07/lib/python3.7/site-packages/h5py/_hl/attrs.py", line 95, in __setitem__
    self.create(name, data=value, dtype=base.guess_dtype(value))
  File "/ihome/sam/kimwong/install/python/anaconda3.7-2019.07/lib/python3.7/site-packages/h5py/_hl/attrs.py", line 177, in create
    htype = h5t.py_create(original_dtype, logical=True)
  File "h5py/h5t.pyx", line 1630, in h5py.h5t.py_create
  File "h5py/h5t.pyx", line 1652, in h5py.h5t.py_create
  File "h5py/h5t.pyx", line 1713, in h5py.h5t.py_create
TypeError: No conversion path for dtype: dtype('<U6')
[kimwong@login1.crc.pitt.edu WE_folding]$