Allow for reading imaginary vibrational frequencies in ORCA outputs. #1398
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dtelsing
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Great, thanks! I obviously haven't dealt with many TS or imaginary modes and was largely porting the "Orca-enhanced Avogadro 1.2" code. |
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The CMake build failure on Ubuntu / GCC seems like a problem on that build node. I'll restart in an hour or two. (There are lots of new PR, so each is taking a while.) |
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Here are the build results |
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If you can make the minor changes I mentioned, I'm happy to merge this ASAP. Thanks! |
dtelsing
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They are marked by ***imaginary mode*** after the frequency. Also, abort reading normal modes, the IR or the Raman spectrum if an invalid index was found. Signed-off-by: David Elsing <[email protected]>
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Here are the build results |
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Congrats on merging your first pull request! 🎉 Thanks for making Avogadro better for everyone! |
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Here are the build results |
When reading an ORCA output file with an imaginary mode (which have an imaginary mode comment in the frequency line), the line and subsequent lines are skipped. This leads to an out-of-bounds access when reading normal modes, the IR spectrum or the Raman spectrum, as the indices read from the file are not verified.
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