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w_ipa Error

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Antryg Benedict

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Apr 24, 2024, 11:42:31 AM4/24/24
to westpa-users
Hello WESTPA community,

I am running into an error when attempting to run w_ipa on tutorial 7.1. I am using WESTPA version 2022.08. Is there something I need to modify in the files (like west.cfg) to fix this?

(westpa2) []$ w_ipa -ao

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.
Reanalyzing file assign.h5 for scheme TEST.
Reanalyzing file direct.h5 for scheme TEST.

Complete!:      Calculating State Probability Evolution
Setting iteration to iter 100.nute
Your current scheme, system and iteration are : TEST, /mnt/ufs18/home-117/WESTPA/FirstT/basic_nacl_gmx, 100====================================================================================================                     ]

Exception in thread receiver:
Traceback (most recent call last):
  File "/mnt/home/anaconda3/envs/westpa2/lib/python3.10/threading.py", line 1016, in _bootstrap_inner
    self.run()
  File "/mnt/home/anaconda3/envs/westpa2/lib/python3.10/threading.py", line 953, in run
(westpa2) []$ rm -r ANALYSIS/
(westpa2) []$ w_ipa -ao -d

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.
arg 00 -- --output            
arg 01 -- assign.h5          
arg 02 -- --config-from-file  
arg 03 -- --scheme-name      
arg 04 -- TEST                
arg 05 -- 100                
Traceback (most recent call last):
  File "/mnt/home/anaconda3/envs/westpa2/bin/w_ipa", line 10, in <module>
    sys.exit(entry_point())
  File "/mnt/home/anaconda3/envs/westpa2/lib/python3.10/site-packages/westpa/cli/tools/w_ipa.py", line 814, in entry_point
    w.main()
  File "/mnt/home/anaconda3/envs/westpa2/lib/python3.10/site-packages/westpa/tools/core.py", line 171, in main
    self.go()
  File "/mnt/home/anaconda3/envs/westpa2/lib/python3.10/site-packages/westpa/cli/tools/w_ipa.py", line 732, in go
    self.analysis_structure()
  File "/mnt/home/anaconda3/envs/westpa2/lib/python3.10/site-packages/westpa/cli/tools/w_ipa.py", line 301, in analysis_structure
    new_hash = self.hash_args(
  File "/mnt/home/anaconda3/envs/westpa2/lib/python3.10/site-packages/westpa/cli/tools/w_ipa.py", line 164, in hash_args
    print('arg {num:02d} -- {arg:<20}'.format(num=il + iarg, arg=l))
TypeError: unsupported format string passed to bytes.__format__

Best,
Antryg

Leung, Jeremy

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Apr 29, 2024, 5:10:36 PM4/29/24
to westpa...@googlegroups.com
Hi Antryg,

Sorry for the late reply.  I'll address each error message one by one.

1) Sometimes, the following error pops up because the python parallelization backend did not terminate correctly, but the task itself (e.g., running w_ipa) has completed.  In those cases, it could be safe to ignore the error. It's worth checking the direct.h5 to see if your datasets are complete or not.  If you're not sure, send us your west.h5 file and we can take a look at it.

```
Exception in thread receiver:
Traceback (most recent call last):
  File "/mnt/home/anaconda3/envs/westpa2/lib/python3.10/threading.py", line 1016, in _bootstrap_inner
    self.run()
  File "/mnt/home/anaconda3/envs/westpa2/lib/python3.10/threading.py", line 953, in run
```

2) Apparently `debug` mode for w_ipa has been broken for quite some while from the python 2 to python 3 switch back in 2020. We've already implemented a fix last week (prompted by your help email). It will be bundled with WESTPA v2022.09, scheduled for sometime in May.  If you feel adventurous, you can install westpa from source now, but I don't think it's necessary (see 1) for more on this). 

Best,

Jeremy L.

---
Jeremy M. G. Leung
PhD Candidate, Chemistry
Graduate Student Researcher, Chemistry (Chong Lab)
University of Pittsburgh | 219 Parkman Avenue, Pittsburgh, PA 15260
jml...@pitt.edu | [He, Him, His]

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