Allow scripts to add properties (orbitals, vibrations, cubes) #1479
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Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
Doesn't completely work, since extensions need to know Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
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The missing piece is to get tools / extensions to update .. the molecule might have vibrations, but commands need to get the update. |
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Okay, the extensions themselves need some tweaks. For example crystal and spacegroup extensions do the right thing and connect to molecule changes. .. which then updates actions, dialogs accordingly. |
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This pull request has been mentioned on Avogadro Discussion. There might be relevant details there: https://discuss.avogadro.cc/t/full-and-privileged-xtb-integration/4953/36 |
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
Solves problems reading "g98" from XTB scripts Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
Probably should have been doing this anyway (e.g., edits) Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
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Here are the build results |
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Here are the build results |
If the new molecule doesn't have orbitals or vibrations .. don't ignore our current data Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
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This will also be useful for reading cubes |
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Here are the build results |
ghutchis
changed the title
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Here are the build results |
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