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Gaussian 16 log file doesn't parse correctly #20

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Kuslik opened this issue Mar 30, 2024 · 1 comment
Open

Gaussian 16 log file doesn't parse correctly #20

Kuslik opened this issue Mar 30, 2024 · 1 comment
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@Kuslik
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Kuslik commented Mar 30, 2024

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
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ajs99778 commented Apr 1, 2024

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?

@ajs99778 ajs99778 self-assigned this Apr 1, 2024
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