Re: [Open Babel] For some g09 log files pybel.readfile throws StopIteration error

Den 2018-03-07 kl. 08:17, skrev David van der Spoel: Den 2018-03-07 kl. 04:15, skrev spamidig: Geoffrey, David: Here is what I have for the openbabel on the g09 output file. Please let me know if you can not get the file as uploaded. Thanks, Sudhakar. ../openbabel-2.3.2/build/bin/obabel -i

Re: [Open Babel] For some g09 log files pybel.readfile throws StopIteration error

Den 2018-03-07 kl. 04:15, skrev spamidig: Geoffrey, David: Here is what I have for the openbabel on the g09 output file. Please let me know if you can not get the file as uploaded. Thanks, Sudhakar. ../openbabel-2.3.2/build/bin/obabel -i g09 gaussian.log -o copy -O obab.copy --errorlevel=2 0 m

[Open Babel] For some g09 log files pybel.readfile throws StopIteration error

Geoffrey, David: Here is what I have for the openbabel on the g09 output file. Please let me know if you can not get the file as uploaded. Thanks, Sudhakar. ../openbabel-2.3.2/build/bin/obabel -i g09 gaussian.log -o copy -O obab.copy --errorlevel=2 0 molecules converted root@2d3f3e9bd2f0:/datac

Re: [Open Babel] For some g09 log files pybel.readfile throws StopIteration error

>> Other g09 logs seem to have no problem. Can somebody shed light on what is >> missing. > > Gaussian files are a mess, not everything is supported. Maybe you can post a > full command line and the output you get from command line obabel to start > with. As David said, you'll need to post a fu

Re: [Open Babel] For some g09 log files pybel.readfile throws StopIteration error

Den 2018-03-05 kl. 15:34, skrev spamidig: I seem to get the error in $Subject for the file attached, which is a shortened version of a g09 log file. Other g09 logs seem to have no problem. Can somebody shed light on what is missing. Gaussian files are a mess, not everything is supported. Maybe

[Open Babel] For some g09 log files pybel.readfile throws StopIteration error

I seem to get the error in $Subject for the file attached, which is a shortened version of a g09 log file. Other g09 logs seem to have no problem. Can somebody shed light on what is missing. Thanks, Sudhakar. user_shortg09.log