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QChASM / AaronTools.py

Python tools for automating routine tasks encountered when running quantum chemistry computations.
https://aarontools.readthedocs.io/en/latest/
GNU General Public License v3.0
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Gaussian 16 log file doesn't parse correctly #20

Open Kuslik opened 3 months ago

Kuslik commented 3 months ago

Good day! I'm trying to implement AaronTools for local web server on our computational machine and currently i'm working on status check of calculation. When i'm trying to read file via FileReader class and try to check "finished" attrbute it's always equals "False", however end of .log file declares "Normal termination of Gaussian". Maybe i'm doing something wromg. Can you, please, provide some clarity about it?

Update: I've figured it out. if numpy version >1.23.5 and flag "just_geom" == false then error is raised duing parsing. Looks like np.float in spectrum script is causing problems

ajs99778 commented 3 months ago

Hello, I haven't been able to reproduce this issue. Do you have an example output file with this problem that you'd be able to share?