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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 errors #5

Open atbogetti opened 4 years ago

atbogetti commented 4 years ago

Hello,

I've tried out some of the analysis tools as well with my system's h5 file. w_ipa does not work, I get the following error:

Welcome to w_ipa (WESTPA Interactive Python Analysis) v. 1.0B! Run w.introduction for a more thorough introduction, or w.help to see a list of options. Running analysis & loading files. Traceback (most recent call last): File "/home/atb43/Documents/py3_westpa/lib/west_tools/w_ipa.py", line 777, in w.main() File "/home/atb43/Documents/py3_westpa/lib/west_tools/westtools/core.py", line 176, in main self.go() File "/home/atb43/Documents/py3_westpa/lib/west_tools/w_ipa.py", line 697, in go self.analysis_structure() File "/home/atb43/Documents/py3_westpa/lib/west_tools/w_ipa.py", line 300, in analysis_structure new_hash = self.hash_args(args=args, path=path, extra=[int(self.niters), pickle.dumps(assign.binning.mapper).encode('base64'), str(assign.states).encode('base64')]) AttributeError: 'bytes' object has no attribute 'encode'

Similarly, w_assign also does not work. Here is what I get:

Traceback (most recent call last): File "/home/atb43/Documents/py3_westpa/lib/west_tools/w_assign.py", line 560, in WAssign().main() File "/home/atb43/Documents/py3_westpa/lib/west_tools/westtools/core.py", line 173, in main self.make_parser_and_process() File "/home/atb43/Documents/py3_westpa/lib/west_tools/westtools/core.py", line 154, in make_parser_and_process self.process_all_args(args) File "/home/atb43/Documents/py3_westpa/lib/west_tools/westtools/core.py", line 80, in process_all_args fn(self,args) File "/home/atb43/Documents/py3_westpa/lib/west_tools/w_assign.py", line 289, in process_args self.binning.process_args(args) File "/home/atb43/Documents/py3_westpa/lib/west_tools/westtools/binning.py", line 355, in process_args self.mapper, self.mapper_pickle, self.mapper_hash = mapper_from_hdf5(self.mapper_source_group, self.mapper_source_hash) File "/home/atb43/Documents/py3_westpa/lib/west_tools/westtools/binning.py", line 90, in mapper_from_hdf5 mapper = pickle.loads(pkldat) UnicodeDecodeError: 'ascii' codec can't decode byte 0xae in position 0: ordinal not in range(128)

Here is the analysis portion of my west.cfg:

analysis: directory: ANALYSIS # specify the directory all analysis files should exist in. kinetics: # general options for both kinetics routines. step_iter: 1 evolution: cumulative extra: [ 'disable-correl' ] analysis_schemes: # Analysis schemes. Required: name (TEST), states, and bins DEFAULT: enabled: True bins:

I didn't test w_direct, since w_assign did not work.
The following tools work just fine:

Thanks, Anthony