Orca5 #60
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Orca5 #60
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orca.py failed to parse bond orders from an orca 5.0.3 output file. I have not tested for backwards compatibility, but this commit should work with orca 5.x.x
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Thanks Ryan, this looks good and passes all tests! |
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No problem—I'm having fun learning about MD. It's something I've wanted to
do for a long time.
…On Fri, May 20, 2022 at 4:52 AM Selim Sami ***@***.***> wrote:
Thanks Ryan, this looks good and passes all tests!
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Qforce did not parse bond orders from an output file generated using orca 5.0.3 splitting lines based on spaces. This patch uses regular expressions instead. I have not tested it on any other versions of orca, but it should be compatible with orca 5.x.x and might be backwards compatible with orca 4.