Hi Eleftherios,
Thanks for reporting that bug. I have fixed it in the github, please
download the most recent code under development in github (
https://github.com/pengfeili1/pymsmt/wiki).
All the best,
Pengfei
2015-07-20 21:13 GMT-04:00 Eleftherios A P Lambros <tlambros.uci.edu>:
> Hello,
>
> Last time I was getting a value error when running the gaussian step of
> MCPB.py. As instructed, I updated pymsmt to the developmental release which
> failed the gaussian test upon installation. Running the test in
> src/pymsmt/tests/gaussian yields a program error (I have changed the first
> line of script in the Run.pymsmt file from ../../programerror.sh to
> $AMBERHOME/AmberTools/test/programerror.sh) This yields a mcpbpy.out file
> with an error message ....
>
> SyntaxError: Non-ASCII character '\xc2' in file
>
> /mnt/net_share/home/tlambros/amber15-with-patches/lib/python2.7/site-packages/mcpb/gene_final_frcmod_file.py
> on line 679, but no encoding declared;
>
> Line 679 of the said file is
>
> str(round(fcfinal, 1)) + '±' + str(round(stdv, 1))
>
> Running MCPB.py also yields the same error message.
>
> *Note* I previously installed pymsmt beta 1 which yielded the same value
> error as before
>
> What type of encoding should I use for this? Any help is appreciated
>
> Thank You,
> Eleftherios Lambros
>
> --
> Mathematics, School of Physical Sciences
> Biological Sciences, School of Biological Sciences
> University of California: Irvine
>
> President, Anteaters Mathematics Club
> Advocacy Committee, Biological Sciences Student Council
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>
--
Pengfei Li
Ph.D. Candidate
Merz Research Group
Department of Chemistry
Michigan State University
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Received on Wed Jul 22 2015 - 14:30:03 PDT
