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selimsami / qforce

Apache License 2.0
57 stars 13 forks source link

Orca5 #60

Closed rchiechi closed 2 years ago

rchiechi commented 2 years ago

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.

selimsami commented 2 years ago

Thanks Ryan, this looks good and passes all tests!

rchiechi commented 2 years ago

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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