MAB error with westpa 2.0

[Andres Arango]

Hello WESTPA team,

I run into the following error when running westpa 2.0 with MAB (no problem without MAB), and I'm not sure how to solve it:

System is being built only off of the system driver
Traceback (most recent call last):
  File "/Projects/arango/anaconda3/envs/westpa-2.0/bin/w_init", line 33, in <module>
    sys.exit(load_entry_point('westpa', 'console_scripts', 'w_init')())
  File "/Scr/arango/Downloads/westpa-2.0dev1/src/westpa/cli/core/w_init.py", line 118, in entry_point
    args.shotgun,
  File "/Scr/arango/Downloads/westpa-2.0dev1/src/westpa/cli/core/w_init.py", line 218, in initialize
    basis_states, target_states, start_states, segs_per_state=segs_per_state, suppress_we=shotgun
TypeError: initialize_simulation() got multiple values for argument 'segs_per_state'

I'm using the following MAB scripts:

https://github.com/westpa/user_submitted_scripts/tree/main/Adaptive_Binning/adaptive_2.0 

Thank you for your help,

Andres 

[Leung, Jeremy]

Hi Andres,

Thank you for your support of WESTPA. Sorry you're getting errors.

Our recent versions of WESTPA (since December) included some changes which unfortunately break older custom manager.py and driver.py. There are a couple options to remedy it:

1) Use the newer versions of driver.py and manager.py within this PR-branch: https://github.com/westpa/user_submitted_scripts/pull/10

Or 

2) Switch to our newer, integrated MAB scheme, where you just specify it within west.cfg. This works a little bit differently from the current MAB. The MAB bin mapper is now recursive, living within an outer rectilinear bin. Further development efforts will focus on this version. There are more information here:

https://github.com/westpa/westpa/wiki/Binning#The_Minimal_Adaptive_Binning_Scheme

Let us know if you have more questions and we're happy to help.

--JL

--
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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Sent: Monday, March 28, 2022, 10:32 PM
To: westpa-users <westpa...@googlegroups.com>
Subject: [westpa-users] MAB error with westpa 2.0

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[Andres Arango]

Hi Jeremy,

Thank you for your help, the integrated MAB scheme worked perfectly!

Best,

Andres