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February 16, 2020

PSI4 parsing issues Log Out | Topics | Search
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WebMO Support Forum » Bug Reports » WebMO Version 18.X » PSI4 parsing issues « Previous Next »

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Vince Hradil
Unregistered guest
Posted on Wednesday, May 15, 2019 - 1:44 pm:   

I'm having several issues setting up psi4 with a WebMO installation on a Windows 10 WSL. Here's a link to a thread on the psi4 forum. Since it seems that most of my problems are parsing issues, we decided I should ask for help here.
Vince Hradil
Unregistered guest
Posted on Wednesday, May 15, 2019 - 4:42 pm:   

OK - here's one thing I've noticed. The PSI4 programs writes a molden file (output.molden) with the MO intensities in "e" notation. If I just do a global replace getting rid of the "e"s in the output.mo file, then WebMO displays MOs.
Lori Burns
Unregistered guest
Posted on Wednesday, May 15, 2019 - 5:32 pm:   

Looks like the Jan 2019 change https://github.com/JonathonMisiewicz/psi4/commit/1860f873aa1a7485d7c79c6a8ffb3d166d23ac4c#diff-761462f1e324d342860c0b9d94e497fd could indeed be the problem. Should affect >=1.3 . Perhaps the WebMO folks could extend the regex.

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