file writer bug

[joegair]

A student and I were working with the same code. The code works for me, but he gets the error shown below. The only difference that I can identify is that we are using different versions of AaronTools (I am using an older version, student is using a newer version). Let me know if you want me to share any of the files to reproduce error.

[ajs99778]

Joe,

I haven't had a chance to test this, put you probably just need to get rid of comment=True. The comment value can be a string, which then just gets put in the second line of the xyz file. It looks like this might be for an SI, so you maybe would want to use the structure names as the comments if you're putting multiple structures in one file (e.g. comment=molName). I haven't checked what we changed, but your xyz files might have True on that line.

[joegair]

yep, that resolved it. thank you!