Anthony Bogetti

@jdrusso did you every figure out what was causing this? @castephens I'll try to reproduce this with version 2020.05 and dig a little deeper into the code to see what...

@castephens I was able to reproduce the error when running w_reweight with the kinetics option with version 2020.05 just as you posted. I tried running w_ipa/w_direct and some other analysis...

I have been running into this vague error message when trying to analyze simulations with w_ipa (or even with w_assign by itself): ``` (westpa-2.0-test) ~/Documents/odld$ w_ipa Welcome to w_ipa (WESTPA...

@jamesmkrieger Yes, I have actually started to look into this already. I will figure it out.

@jamesmkrieger I tried the pfam tests and also encountered failures. I have narrowed down the source of the issue to this line: https://github.com/prody/ProDy/blob/412c8fa9b18f78065bea4d9a641f77a520dc0892/prody/database/pfam.py#L421-L422. For some reason, that way of selecting...

Bingo. I downgraded pyparsing to v3.1.1 (current is 3.1.2) and it works now. The pfam tests also all pass without any failures.

@jamesmkrieger Yes I will check those and get back to you.

I generated a trajectory of Na and Cl in a small water box where wrapping occurs. I visualized it and have quantitative support. I'll test the function on this. 

@jamesmkrieger, I have a dcd file with wrapping and am trying to run the following code with it: ``` from prody import * f = DCDFile("nacl_namd.dcd") f.hasUnitcell f.wrap() ``` The...

The frames do have a unitcell: ``` In [17]: f.getFrame(1).getUnitcell() Out[17]: array([29.05412292, 29.05412292, 29.05412292, 93.09894122, 93.09894122, 93.09894122]) ```