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Cannot generate electron density from Orca molden files #1480

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ghutchis opened this issue Nov 28, 2023 · 1 comment · Fixed by #1482
Closed

Cannot generate electron density from Orca molden files #1480

ghutchis opened this issue Nov 28, 2023 · 1 comment · Fixed by #1482
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From the forum:
https://discuss.avogadro.cc/t/visualize-electron-density-from-orca-molden-file/3750

In other words, the code should check to see if the density matrix exists before calculating the electron density .. and if not, it should calculate the density matrix or spin density.
@ghutchis ghutchis added the bug label Nov 28, 2023
ghutchis added a commit to ghutchis/avogadrolibs that referenced this issue Nov 28, 2023
@ghutchis
Generate the density matrix if needed for the electron density surface
4e52a46 
Fix OpenChemistry#1480 and the bug report on the forum:
https://discuss.avogadro.cc/t/visualize-electron-density-from-orca-molden-file/3750

Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
ghutchis added a commit to ghutchis/avogadrolibs that referenced this issue Nov 28, 2023
@ghutchis
Generate the density matrix if needed for the electron density surface
d7a5d31 
Fix OpenChemistry#1480 and the bug report on the forum:
https://discuss.avogadro.cc/t/visualize-electron-density-from-orca-molden-file/3750

Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
@ghutchis ghutchis mentioned this issue Nov 28, 2023
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Here are the build results
Avogadro2.AppImage
macOS.dmg
Win64.exe
Artifacts will only be retained for 90 days.

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Generate the density matrix if needed for the electron density surface ghutchis/avogadrolibs
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@ghutchis