Forcebalance fails to read some xyz files containing coordinates in scientific notation

[mark-mackey-cresset]

We get a very occasional failure in ForceBalance when reading xyz files:

exception: Expected coordinates at line 26 but got this instead:
O -0.11704586717873372 0.724057682273424 -5.2981017625329854e-11

It looks like the regexp check in read_xyz0 (around line 2930) gets confused when it encounters a number in scientific notation.

[leeping]

Hello Mark,

Thanks for reporting this. You're right, I hadn't expected scientific notation to show up in .xyz files. Can you tell me how this file was written, and could that be changed? I could also change the ForceBalance .xyz reader.

• Lee-Ping

[mark-mackey-cresset]

Hi Lee-Ping,

I'm not 100% sure, but I think the .xyz file was written by Psi4 - this is part of a workflow where we are generating custom force field parameters for GAFF/GAFF2 using QM calculations with Psi4.

Regards,
Mark