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Exporting Gaussian .log file as a .cjson crashes avo 1.98.1 #1446

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samuelpsmith opened this issue Nov 7, 2023 · 2 comments · Fixed by #1452
Closed

Exporting Gaussian .log file as a .cjson crashes avo 1.98.1 #1446

samuelpsmith opened this issue Nov 7, 2023 · 2 comments · Fixed by #1452

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@samuelpsmith
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Avogadro version: (please complete the following information from the About box):

  • Avogadrolibs: 1.98.1

Desktop version: (please complete the following information):
-ubuntu jammy jellyfish

Describe the bug
When attempting to export a .log file as a .cjson, program crashes.

To Reproduce
open .log attempt to export as .cjson. Crash Avo2

Expected behavior
Export geometry as a .cjson

Screenshots
If applicable, add screenshots to help explain your problem.

Additional context
[
Tyr-Phe_B3LYP6-311g.log
](url)

@ghutchis
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I think I just fixed this one. It turns out the CJSON writer was trying to write Raman intensities even if they didn't exist. Oops.

Can you check HEAD or a build from #1452 - I found that when I was working on the cmpk format.

@ghutchis ghutchis linked a pull request Nov 14, 2023 that will close this issue
@ghutchis
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I'm closing this - I'm pretty sure that fixed the crash. Please re-open or add a new issue if you still have the crash. Thanks!

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2 participants