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Error generating ORCA and Gaussian files #1124

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juan0603-chem opened this issue Aug 22, 2022 · 5 comments · Fixed by #1136
Closed

Error generating ORCA and Gaussian files #1124

juan0603-chem opened this issue Aug 22, 2022 · 5 comments · Fixed by #1136

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@juan0603-chem
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Avogadro version: (please complete the following information from the About box):

  • Avogadrolibs: (e.g. 1.90.0-316-g6d14770)
  • Qt: (e.g., 5.9.5)

Desktop version: (please complete the following information):

  • OS: [popOS]
  • Version [22.04 LTS]
  • Compiler (if you built from source)

Describe the bug
Avogadro shows an error while generating an input file for ORCA and Gaussian, simply doesn't let generate that
To Reproduce
Steps to reproduce the behavior:

  1. Draw a molecule
  2. Clck on "Entradas"
  3. Select ORCA or Gaussian
  4. See error

Expected behavior
Let me generate an inp file for geometry optimization with ORCA
Screenshots
If applicable, add screenshots to help explain your problem.
image

Additional context
Add any other context about the problem here. Please consider uploading or linking test files.

@welcome
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welcome bot commented Aug 22, 2022

Thanks for opening your first issue here! Please try to include example files and screenshots if possible. If you're looking for support, please post on our forum: https://discuss.avogadro.cc/

@e-kwsm
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e-kwsm commented Aug 22, 2022

Duplicate of #1052?

@ghutchis
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@e-kwsm - looks like it, yes. Still not sure why that fix didn't work, but I'll investigate this week.

@ghutchis
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@juan0603-chem - can you provide a screenshot of the ORCA input window. Is some of it translated?

ghutchis added a commit to ghutchis/avogadrolibs that referenced this issue Aug 25, 2022
Fixes OpenChemistry#1124 and fixes OpenChemistry#1052

Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
@github-actions
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Here are the build results
Avogadro2.AppImage
macOS.dmg
Ubuntu-2004.tar.gz
Win64.exe
Artifacts will only be retained for 90 days.

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3 participants